diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp index 50dccc86c..9b3bdaa26 100644 --- a/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp +++ b/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp @@ -29,6 +29,8 @@ mass 1 ${mass_H} mass 2 ${mass_O} timestep ${dt} thermo 1 +thermo_modify format float %14.6f +dump 4a all custom 5 dump.myforce.* id type fx fy fz ############################################################################### # NN diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3/nnp-data/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3/nnp-data/input.nn index 1dc112095..2c8a2f74c 100644 --- a/examples/interface-LAMMPS/H2O_RPBE-D3/nnp-data/input.nn +++ b/examples/interface-LAMMPS/H2O_RPBE-D3/nnp-data/input.nn @@ -1,11 +1,3 @@ -############################################################################### -# HDNNP for water H2O -############################################################################### -# Length unit : Bohr -# Energy unit : Ha -# Reference method: RPBE-D3 -############################################################################### - ############################################################################### # DATA SET NORMALIZATION ############################################################################### @@ -42,7 +34,7 @@ parallel_mode 4 # Training parallelization used ( update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). memorize_symfunc_results # Keep symmetry function results in memory. -random_seed 2 +random_seed 7 test_fraction 0.1 # Fraction of structures kept for testing. use_short_forces # Use forces for training. force_weight 10.0 # Weight of force updates relative to energy updates. diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3/nnp-data/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3/nnp-data/weights.001.data index deb5012ac..6f0051536 100644 --- 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000000000..c88e696a7 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/md.lmp @@ -0,0 +1,50 @@ +############################################################################### +# MD simulation for NN water +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "h2o_8640_liquid_NpT_RPBE-D3.data" +# Timesteps +variable numSteps equal 100 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 6.36 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_O equal 15.9994 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary p p p +atom_style atomic +read_data ${cfgFile} +mass 1 ${mass_H} +mass 2 ${mass_O} +timestep ${dt} +thermo 1 +thermo_modify format float %14.6f +dump 4a all custom 1 dump.myforce.* id type fx fy fz + +############################################################################### +# NN +############################################################################### +pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 calcd 1 wricde 1.6 maxcde 3.0 wricdf 0.04 maxcdf 0.10 cflength 1.8897261328 cfenergy 0.0367493254 emap "1:H,2:O" +pair_coeff * * ${nnpCutoff} + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/input.nn new file mode 100644 index 000000000..bb40027ed --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/input.nn @@ -0,0 +1,169 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. +committee_mode prediction # Enables Committee-HDNNP, possible modes = prediction, validation. +committee_data nnp-data 8 # Committee data directory prefix and committee size. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 7 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/input.nn new file mode 100644 index 000000000..1f62567d5 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 2 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/weights.001.data new file mode 100644 index 000000000..deb5012ac --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron 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1 21 2 13 + -5.8298836953764355E-01 a 1214 1 21 2 14 + -1.9020824106971643E+00 a 1215 1 21 2 15 + 4.4353810152599149E-01 a 1216 1 21 2 16 + -2.9928311527046703E-01 a 1217 1 21 2 17 + -7.7527928990984052E-01 a 1218 1 21 2 18 + 2.6159175407438195E-01 a 1219 1 21 2 19 + -2.6604337400489050E-02 a 1220 1 21 2 20 + -4.6552795168897604E-01 a 1221 1 21 2 21 + 1.1611386377657384E+00 a 1222 1 21 2 22 + -1.2972265245341139E+00 a 1223 1 21 2 23 + 1.8117173751313085E+00 a 1224 1 21 2 24 + 1.0433495561237927E+00 a 1225 1 21 2 25 + 1.5410314634266913E+00 a 1226 1 22 2 1 + 6.6201420998527072E-01 a 1227 1 22 2 2 + 1.1189293597068475E+00 a 1228 1 22 2 3 + -1.1536147566508355E+00 a 1229 1 22 2 4 + -8.4859080711662893E-01 a 1230 1 22 2 5 + 3.7903158089014494E-01 a 1231 1 22 2 6 + -2.6461659405296234E+00 a 1232 1 22 2 7 + 2.2472472042954434E+00 a 1233 1 22 2 8 + -9.2281733258289744E-01 a 1234 1 22 2 9 + 8.7312141982063785E-01 a 1235 1 22 2 10 + -4.3593190134289528E-01 a 1236 1 22 2 11 + 5.1912574126564559E-01 a 1237 1 22 2 12 + -5.9029854481930821E-01 a 1238 1 22 2 13 + -7.2255183403800793E-01 a 1239 1 22 2 14 + 4.1024670935059383E-02 a 1240 1 22 2 15 + 2.0425371936604741E-01 a 1241 1 22 2 16 + -1.0394832812330597E+00 a 1242 1 22 2 17 + 4.7202219372950349E-01 a 1243 1 22 2 18 + -1.9958648332222221E-03 a 1244 1 22 2 19 + -1.4664186611455649E-02 a 1245 1 22 2 20 + 1.0689476163444707E+00 a 1246 1 22 2 21 + 8.4484833020425232E-01 a 1247 1 22 2 22 + -1.4147373614558330E+00 a 1248 1 22 2 23 + 1.9187324467269602E+00 a 1249 1 22 2 24 + 1.5330124676330812E+00 a 1250 1 22 2 25 + 2.3019050197742894E+00 a 1251 1 23 2 1 + -1.3828322911066271E-01 a 1252 1 23 2 2 + -2.3555430378419923E-01 a 1253 1 23 2 3 + -1.3434989779696097E-01 a 1254 1 23 2 4 + 3.7852663531566189E-01 a 1255 1 23 2 5 + 9.8266847359694973E-02 a 1256 1 23 2 6 + 3.2721968443206462E-01 a 1257 1 23 2 7 + -3.7061171550241617E-01 a 1258 1 23 2 8 + 2.2862436245090851E+00 a 1259 1 23 2 9 + 1.7674065728047832E+00 a 1260 1 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a 1284 1 24 2 9 + -1.6032245851281013E+00 a 1285 1 24 2 10 + -6.7567048640865046E-01 a 1286 1 24 2 11 + -1.5253382251900995E+00 a 1287 1 24 2 12 + -6.7540631566041298E-01 a 1288 1 24 2 13 + -1.4565321192168545E+00 a 1289 1 24 2 14 + -1.3315414628143039E+00 a 1290 1 24 2 15 + 1.2552098425264056E+00 a 1291 1 24 2 16 + -1.1701558601459501E+00 a 1292 1 24 2 17 + 2.1967564647703792E+00 a 1293 1 24 2 18 + 3.6767594091430167E-01 a 1294 1 24 2 19 + 1.4791781996464841E+00 a 1295 1 24 2 20 + -2.4597335939693896E+00 a 1296 1 24 2 21 + 1.8222789722776007E+00 a 1297 1 24 2 22 + -2.4818384588216302E+00 a 1298 1 24 2 23 + -1.3359962912345340E+00 a 1299 1 24 2 24 + -1.6060924344568878E-02 a 1300 1 24 2 25 + -1.1558703878945702E+00 a 1301 1 25 2 1 + 5.5859771317693908E-02 a 1302 1 25 2 2 + -1.9275021348316721E+00 a 1303 1 25 2 3 + 4.2881321046205173E-01 a 1304 1 25 2 4 + 6.6308764508018558E-01 a 1305 1 25 2 5 + -2.5357661809360188E-01 a 1306 1 25 2 6 + 7.7965409617466697E-01 a 1307 1 25 2 7 + 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-1.1326093285804056E+01 b 1332 2 7 + -3.9025063397327071E+00 b 1333 2 8 + 4.4520505166676267E+00 b 1334 2 9 + -1.7352681951318241E+00 b 1335 2 10 + -2.1518912430432668E+00 b 1336 2 11 + 5.0463376560082969E+00 b 1337 2 12 + -2.2614514173852837E-01 b 1338 2 13 + -4.1454590614747211E+00 b 1339 2 14 + 1.6688417293495756E+00 b 1340 2 15 + -5.8649976938793378E+00 b 1341 2 16 + -3.8350084459541849E+00 b 1342 2 17 + 1.3730477223722950E+00 b 1343 2 18 + 1.8506935712854127E+00 b 1344 2 19 + 5.7362757779153428E+00 b 1345 2 20 + 7.2901484895568780E+00 b 1346 2 21 + 3.9773783666446022E-01 b 1347 2 22 + -6.1298011242151409E+00 b 1348 2 23 + 9.9698755072742991E+00 b 1349 2 24 + 1.1801564149295556E+00 b 1350 2 25 + 1.2704098997067026E+01 a 1351 2 1 3 1 + 1.5947733940307620E+00 a 1352 2 2 3 1 + -1.6022927057878529E+00 a 1353 2 3 3 1 + -1.5507258540777733E+00 a 1354 2 4 3 1 + 1.8696884022727636E+00 a 1355 2 5 3 1 + -8.2051908880071633E-01 a 1356 2 6 3 1 + 9.4325719092522542E-01 a 1357 2 7 3 1 + 2.4098435369626174E+00 a 1358 2 8 3 1 + 1.4100759633042474E+00 a 1359 2 9 3 1 + -1.4613034838529613E+00 a 1360 2 10 3 1 + 1.0296574685193380E+00 a 1361 2 11 3 1 + 1.2413851904356363E+00 a 1362 2 12 3 1 + -6.3168181712211169E-01 a 1363 2 13 3 1 + 7.6424175125347729E+00 a 1364 2 14 3 1 + -1.3477038299214714E+00 a 1365 2 15 3 1 + -1.6064659765754943E+00 a 1366 2 16 3 1 + -8.9624380518145874E-01 a 1367 2 17 3 1 + -1.0509865792522375E+00 a 1368 2 18 3 1 + 8.1847872933853638E-01 a 1369 2 19 3 1 + 1.2845504810303034E+00 a 1370 2 20 3 1 + -5.1879822944368881E-01 a 1371 2 21 3 1 + -7.2018714033119180E-01 a 1372 2 22 3 1 + 5.9870832883780798E+00 a 1373 2 23 3 1 + -6.0589155387470683E-01 a 1374 2 24 3 1 + 5.0177609140285355E+00 a 1375 2 25 3 1 + 9.7386086372975722E+00 b 1376 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/weights.008.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/weights.008.data new file mode 100644 index 000000000..fbdbaa141 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-1/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -4.2252995889643252E-01 a 1 0 1 1 1 + -6.0555645962054347E+00 a 2 0 1 1 2 + 1.4040722027928377E+01 a 3 0 1 1 3 + -2.7041370011942618E+00 a 4 0 1 1 4 + -3.8202743208058858E+00 a 5 0 1 1 5 + -3.3612643261393358E+00 a 6 0 1 1 6 + -2.0418101025905258E+00 a 7 0 1 1 7 + 7.5707237340996727E+00 a 8 0 1 1 8 + -5.8098755815926548E+00 a 9 0 1 1 9 + -6.0966886893925210E-01 a 10 0 1 1 10 + 5.8061564015115206E+00 a 11 0 1 1 11 + -1.5509339733099867E+00 a 12 0 1 1 12 + 1.9747395485200818E+00 a 13 0 1 1 13 + 4.5260782279680539E-01 a 14 0 1 1 14 + 9.9210415760283279E+00 a 15 0 1 1 15 + -6.5078831481547121E+00 a 16 0 1 1 16 + -3.4768832871318085E+00 a 17 0 1 1 17 + -1.9463994340943838E+00 a 18 0 1 1 18 + -3.4186058699290269E+00 a 19 0 1 1 19 + 1.2263643166698479E+00 a 20 0 1 1 20 + -5.9171161834436594E+00 a 21 0 1 1 21 + 1.8436267358458363E+00 a 22 0 1 1 22 + -2.3139530616378448E+00 a 23 0 1 1 23 + -1.7228542411478951E+01 a 24 0 1 1 24 + 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-2.5878505755147092E+00 a 1170 1 16 2 20 + -2.9512006713160228E+00 a 1171 1 16 2 21 + -1.1058407528187431E+00 a 1172 1 16 2 22 + 8.9298442903850317E-01 a 1173 1 16 2 23 + -9.9725253604444308E-01 a 1174 1 16 2 24 + -1.8425500935308365E+00 a 1175 1 16 2 25 + -1.8570790778452546E+00 a 1176 1 17 2 1 + -6.3973968207352483E-01 a 1177 1 17 2 2 + 2.0052987685530210E-01 a 1178 1 17 2 3 + 2.2185837483654831E+00 a 1179 1 17 2 4 + -6.0198667595147914E-01 a 1180 1 17 2 5 + 2.3405835273964992E-01 a 1181 1 17 2 6 + 3.3196570543138565E-01 a 1182 1 17 2 7 + 1.2991668836547232E+00 a 1183 1 17 2 8 + 1.5143648879673921E+00 a 1184 1 17 2 9 + 1.7917556495597248E-01 a 1185 1 17 2 10 + 6.5534517793332372E-02 a 1186 1 17 2 11 + -5.9191948460177024E-01 a 1187 1 17 2 12 + 1.2750933232410862E+00 a 1188 1 17 2 13 + -1.5608383187707420E+00 a 1189 1 17 2 14 + -4.8452426559440576E-01 a 1190 1 17 2 15 + 5.6869904306512328E-02 a 1191 1 17 2 16 + -1.3745314092035921E+00 a 1192 1 17 2 17 + -9.3363971641325649E-01 a 1193 1 17 2 18 + 1.2301554196497246E+00 a 1194 1 17 2 19 + -2.4104104828665646E-01 a 1195 1 17 2 20 + 6.6198296290777559E-01 a 1196 1 17 2 21 + -1.5152727297809043E+00 a 1197 1 17 2 22 + -5.6537663778771396E-01 a 1198 1 17 2 23 + -4.0752023749644689E-01 a 1199 1 17 2 24 + -9.0608531726854380E-01 a 1200 1 17 2 25 + 2.8033128399492440E+00 a 1201 1 18 2 1 + -8.3666510516204506E-01 a 1202 1 18 2 2 + 4.7953835552796820E-01 a 1203 1 18 2 3 + 2.9366893922704856E-01 a 1204 1 18 2 4 + -1.3407438479056275E+00 a 1205 1 18 2 5 + 2.0149219645963756E-01 a 1206 1 18 2 6 + -7.1078447275601489E-02 a 1207 1 18 2 7 + 6.8753704488081457E-01 a 1208 1 18 2 8 + 1.0614745034105677E+00 a 1209 1 18 2 9 + -5.1972296801419360E-01 a 1210 1 18 2 10 + 4.2568809194098922E-01 a 1211 1 18 2 11 + 1.1283129901890967E+00 a 1212 1 18 2 12 + 3.2368449527546245E-01 a 1213 1 18 2 13 + -4.8104595431142377E-01 a 1214 1 18 2 14 + -4.4478850619894661E-01 a 1215 1 18 2 15 + 7.5342013209859982E-01 a 1216 1 18 2 16 + -7.5251058833923024E-01 a 1217 1 18 2 17 + -3.2851254846358019E-01 a 1218 1 18 2 18 + -5.8774560188315617E-01 a 1219 1 18 2 19 + -1.1508334029793323E+00 a 1220 1 18 2 20 + -1.1354296884739232E+00 a 1221 1 18 2 21 + -2.7200286001651858E-01 a 1222 1 18 2 22 + -3.8397527569339713E+00 a 1223 1 18 2 23 + 2.2605209148377950E-01 a 1224 1 18 2 24 + 1.1365846684759007E+00 a 1225 1 18 2 25 + -5.3912432672650032E+00 a 1226 1 19 2 1 + 4.5845696130825303E-01 a 1227 1 19 2 2 + 7.0709208368568310E-01 a 1228 1 19 2 3 + -1.3973599899226747E+00 a 1229 1 19 2 4 + 3.0071504252034847E-01 a 1230 1 19 2 5 + -5.4197295981474947E-01 a 1231 1 19 2 6 + 7.4376471223405460E-01 a 1232 1 19 2 7 + -2.5079217516979186E+00 a 1233 1 19 2 8 + 2.0592046605772945E+00 a 1234 1 19 2 9 + 6.5654373849726466E-01 a 1235 1 19 2 10 + -9.0407721196091848E-02 a 1236 1 19 2 11 + 1.5566506128138184E+00 a 1237 1 19 2 12 + -9.4986537106149321E-02 a 1238 1 19 2 13 + -2.3530503270088396E-01 a 1239 1 19 2 14 + 3.6439425212581661E-01 a 1240 1 19 2 15 + 1.2871636736138770E+00 a 1241 1 19 2 16 + -8.4712787652121069E-01 a 1242 1 19 2 17 + -1.0234220464653516E+00 a 1243 1 19 2 18 + -1.3802013894870373E+00 a 1244 1 19 2 19 + 4.6238544527464259E-01 a 1245 1 19 2 20 + -3.1736140472371468E+00 a 1246 1 19 2 21 + 1.7897235482645921E+00 a 1247 1 19 2 22 + -1.2075712900497950E+00 a 1248 1 19 2 23 + -3.1032297572767770E-01 a 1249 1 19 2 24 + 2.1706205401676661E+00 a 1250 1 19 2 25 + 6.9973782486580109E+00 a 1251 1 20 2 1 + 2.9325190821916197E-01 a 1252 1 20 2 2 + -1.2648655109330131E+00 a 1253 1 20 2 3 + -4.3905910522706337E-01 a 1254 1 20 2 4 + 4.2887555555714030E-01 a 1255 1 20 2 5 + 1.3300944280643934E+00 a 1256 1 20 2 6 + 1.0988390404457922E+00 a 1257 1 20 2 7 + 2.3801051936039075E+00 a 1258 1 20 2 8 + 1.1789379212300943E-01 a 1259 1 20 2 9 + 3.9144297908957699E+00 a 1260 1 20 2 10 + 5.5000952527940228E-01 a 1261 1 20 2 11 + 2.4087943927489916E-01 a 1262 1 20 2 12 + -3.7997171313505251E-01 a 1263 1 20 2 13 + -5.4744714104500347E-01 a 1264 1 20 2 14 + 8.9095280999944937E-01 a 1265 1 20 2 15 + -8.7130940035564164E-01 a 1266 1 20 2 16 + 3.7900358553306007E-01 a 1267 1 20 2 17 + 2.1342515402584987E+00 a 1268 1 20 2 18 + 1.2475880574414706E+00 a 1269 1 20 2 19 + 7.8956439485340524E-01 a 1270 1 20 2 20 + 4.6968348528891219E+00 a 1271 1 20 2 21 + 2.4464240930319816E+00 a 1272 1 20 2 22 + -5.7785142905302376E+00 a 1273 1 20 2 23 + -2.3074149497856417E-01 a 1274 1 20 2 24 + -2.6800082940155296E+00 a 1275 1 20 2 25 + -3.2729577955630704E+00 a 1276 1 21 2 1 + -1.2928637501931926E+00 a 1277 1 21 2 2 + -2.2664219916515152E-01 a 1278 1 21 2 3 + 6.8197406796553048E-02 a 1279 1 21 2 4 + 2.2800043902454539E-01 a 1280 1 21 2 5 + -1.4547709606717896E+00 a 1281 1 21 2 6 + -8.9797316703694119E-02 a 1282 1 21 2 7 + -7.9615421262219899E-01 a 1283 1 21 2 8 + -2.5074736863647562E-01 a 1284 1 21 2 9 + -3.2383137185187805E-01 a 1285 1 21 2 10 + -7.7486670060442631E-01 a 1286 1 21 2 11 + -1.7378145875987788E-01 a 1287 1 21 2 12 + 1.7001762592878558E+00 a 1288 1 21 2 13 + -1.7033999809142997E+00 a 1289 1 21 2 14 + 3.7961258225336264E-01 a 1290 1 21 2 15 + 6.0929689839357426E-01 a 1291 1 21 2 16 + -1.9171250145280534E+00 a 1292 1 21 2 17 + -1.6594854242769004E+00 a 1293 1 21 2 18 + -2.8219229087100910E+00 a 1294 1 21 2 19 + -4.3902463688638738E-01 a 1295 1 21 2 20 + -1.1744026035352828E+00 a 1296 1 21 2 21 + 3.9648025457334164E+00 a 1297 1 21 2 22 + -1.3587513635268793E+00 a 1298 1 21 2 23 + 3.9463311556495906E-02 a 1299 1 21 2 24 + -4.6280624473662763E-01 a 1300 1 21 2 25 + 8.3725910272757709E+00 a 1301 1 22 2 1 + 1.2030400911595496E+00 a 1302 1 22 2 2 + 5.2723639396495003E-01 a 1303 1 22 2 3 + 2.4863416823271995E+00 a 1304 1 22 2 4 + 5.0656775645932173E-01 a 1305 1 22 2 5 + 7.8889662692367113E-01 a 1306 1 22 2 6 + 2.7467021112668549E-01 a 1307 1 22 2 7 + 3.5551997281423904E+00 a 1308 1 22 2 8 + -6.9074567194666425E-01 a 1309 1 22 2 9 + 9.2831069742658789E-01 a 1310 1 22 2 10 + -2.7305664188353734E-01 a 1311 1 22 2 11 + -1.6732686793215996E+00 a 1312 1 22 2 12 + -1.2508123463191103E+00 a 1313 1 22 2 13 + 1.4253551144285490E+00 a 1314 1 22 2 14 + -1.2730453204508483E+00 a 1315 1 22 2 15 + -5.6234386233504563E-01 a 1316 1 22 2 16 + 4.7348930208036427E-01 a 1317 1 22 2 17 + 1.4228359329011722E+00 a 1318 1 22 2 18 + -3.0896237212805277E-02 a 1319 1 22 2 19 + -7.7625773033108136E-01 a 1320 1 22 2 20 + 5.1571228251110171E-02 a 1321 1 22 2 21 + -1.5781774955827834E+00 a 1322 1 22 2 22 + -1.7313703986673430E+00 a 1323 1 22 2 23 + -1.3316987118953665E+00 a 1324 1 22 2 24 + -7.0760527312605037E-01 a 1325 1 22 2 25 + -8.1466385165616928E-01 a 1326 1 23 2 1 + 6.8912340727205368E-01 a 1327 1 23 2 2 + 8.4582890184800619E-01 a 1328 1 23 2 3 + 3.8163700575566650E-01 a 1329 1 23 2 4 + -6.6556600373886232E-01 a 1330 1 23 2 5 + -1.3399458536680564E+00 a 1331 1 23 2 6 + -1.7425009694107033E-01 a 1332 1 23 2 7 + -2.6104662248332646E+00 a 1333 1 23 2 8 + -1.9788280313555501E-01 a 1334 1 23 2 9 + -4.6341960827595043E+00 a 1335 1 23 2 10 + -4.1560774205921192E-01 a 1336 1 23 2 11 + -1.3453315295733928E-01 a 1337 1 23 2 12 + 5.9251987079212687E-01 a 1338 1 23 2 13 + 1.3014540212114664E-01 a 1339 1 23 2 14 + 2.4962768316839337E-01 a 1340 1 23 2 15 + 3.3868458734074913E-01 a 1341 1 23 2 16 + -2.1103970517135956E-01 a 1342 1 23 2 17 + -2.7311756320323316E-01 a 1343 1 23 2 18 + 7.7825779463422798E-02 a 1344 1 23 2 19 + -1.5510879185574573E+00 a 1345 1 23 2 20 + -3.3731285186903501E+00 a 1346 1 23 2 21 + 1.5012690395440691E+00 a 1347 1 23 2 22 + -1.4938786629136067E+00 a 1348 1 23 2 23 + 1.5155834326942672E-01 a 1349 1 23 2 24 + 2.2135367884980521E+00 a 1350 1 23 2 25 + 7.6092107307961931E-01 a 1351 1 24 2 1 + 2.5019321183393825E-02 a 1352 1 24 2 2 + 2.4714648764760871E-01 a 1353 1 24 2 3 + -4.2700090187223255E-01 a 1354 1 24 2 4 + 1.9684439924637190E-01 a 1355 1 24 2 5 + -1.6150658390090172E-01 a 1356 1 24 2 6 + -8.4941771549071021E-01 a 1357 1 24 2 7 + 3.2616941337700417E-01 a 1358 1 24 2 8 + -6.0235251095177200E-01 a 1359 1 24 2 9 + 2.0073315297316108E+00 a 1360 1 24 2 10 + 6.8678637919958119E-01 a 1361 1 24 2 11 + -1.4709309602563259E+00 a 1362 1 24 2 12 + -7.3119546383323997E-01 a 1363 1 24 2 13 + 5.9624465461749732E-01 a 1364 1 24 2 14 + 1.1965703107989687E+00 a 1365 1 24 2 15 + -4.8078015734066326E-01 a 1366 1 24 2 16 + 2.8731897539798784E-01 a 1367 1 24 2 17 + 2.8943049077679879E+00 a 1368 1 24 2 18 + 4.4309374097560666E-01 a 1369 1 24 2 19 + -5.2571668466848664E-01 a 1370 1 24 2 20 + 2.6293009755349539E+00 a 1371 1 24 2 21 + 1.1166360248787797E+00 a 1372 1 24 2 22 + 1.4367909042068954E+00 a 1373 1 24 2 23 + 1.2263949730702137E+00 a 1374 1 24 2 24 + -1.5658327417588482E+00 a 1375 1 24 2 25 + -3.0524380712257440E+00 a 1376 1 25 2 1 + -1.6248402538917406E-01 a 1377 1 25 2 2 + 5.3725239557723847E-01 a 1378 1 25 2 3 + -3.1435543583372311E-01 a 1379 1 25 2 4 + 8.0294309812719877E-01 a 1380 1 25 2 5 + -3.3745709161028831E-01 a 1381 1 25 2 6 + 2.9618139473335392E-01 a 1382 1 25 2 7 + -1.3606606680314999E+00 a 1383 1 25 2 8 + 2.9886863438452965E-01 a 1384 1 25 2 9 + 3.4365095196288835E+00 a 1385 1 25 2 10 + 2.8778063903425566E-01 a 1386 1 25 2 11 + -5.2312889094867954E-01 a 1387 1 25 2 12 + 4.5730896273705224E-01 a 1388 1 25 2 13 + -8.8949447500584955E-01 a 1389 1 25 2 14 + -8.1389897744929640E-01 a 1390 1 25 2 15 + -4.0077086298379117E-01 a 1391 1 25 2 16 + 7.2544627916775950E-01 a 1392 1 25 2 17 + -9.8029709488119798E-01 a 1393 1 25 2 18 + 8.5017837869712165E-01 a 1394 1 25 2 19 + -2.9795775527520296E-01 a 1395 1 25 2 20 + 1.1940911570260535E+00 a 1396 1 25 2 21 + -4.1259772504588357E-02 a 1397 1 25 2 22 + 1.0619824936744515E+00 a 1398 1 25 2 23 + -6.5325825341918264E-01 a 1399 1 25 2 24 + 3.7575240210802421E+00 a 1400 1 25 2 25 + -1.0787018434494783E+01 b 1401 2 1 + -8.4067078142086771E-01 b 1402 2 2 + 9.3201271110229211E-01 b 1403 2 3 + -1.8318272256547821E+00 b 1404 2 4 + -2.1732436845179119E+00 b 1405 2 5 + -2.6390929073478930E+00 b 1406 2 6 + 3.7489748853957300E-01 b 1407 2 7 + -2.3789675524866163E+00 b 1408 2 8 + 2.7252644932624959E+00 b 1409 2 9 + 2.5100559841854970E+00 b 1410 2 10 + -2.4897033671113025E-01 b 1411 2 11 + 2.6913296692082476E+00 b 1412 2 12 + 5.8162695990329221E+00 b 1413 2 13 + -1.5170700889568940E+00 b 1414 2 14 + 4.2121259244130220E+00 b 1415 2 15 + 2.2987725066596130E+00 b 1416 2 16 + -7.1493650128731911E-01 b 1417 2 17 + -3.9961443472349811E-01 b 1418 2 18 + 7.8083705485664430E+00 b 1419 2 19 + -4.0462773256448170E-01 b 1420 2 20 + -1.4333029489891109E+00 b 1421 2 21 + -4.9517224038431467E+00 b 1422 2 22 + 1.0702867307710989E+01 b 1423 2 23 + -9.7535853921453985E-01 b 1424 2 24 + 5.3161969295054172E+00 b 1425 2 25 + -5.1941647295982207E-01 a 1426 2 1 3 1 + -7.7346657642095373E-01 a 1427 2 2 3 1 + 1.4003893583106508E+00 a 1428 2 3 3 1 + 8.9188080044914464E-01 a 1429 2 4 3 1 + -2.0147808233792022E+00 a 1430 2 5 3 1 + -1.8131831735812174E+00 a 1431 2 6 3 1 + 3.3217884596641700E+00 a 1432 2 7 3 1 + -1.2675289031787327E+00 a 1433 2 8 3 1 + -1.2791140359120716E+00 a 1434 2 9 3 1 + 1.9731828075446340E+00 a 1435 2 10 3 1 + -2.3928332883234411E+00 a 1436 2 11 3 1 + -1.1755085043375486E+00 a 1437 2 12 3 1 + 2.6525670286472951E+00 a 1438 2 13 3 1 + -2.4861988521743901E+00 a 1439 2 14 3 1 + 1.2534500349238071E+00 a 1440 2 15 3 1 + 2.8804282010183990E+00 a 1441 2 16 3 1 + -2.0327745898215275E+00 a 1442 2 17 3 1 + -1.1760164122204946E+00 a 1443 2 18 3 1 + -9.9841804355412322E-01 a 1444 2 19 3 1 + -1.8663330516323837E+00 a 1445 2 20 3 1 + 6.3266049836286531E-01 a 1446 2 21 3 1 + 1.2025500357718348E+00 a 1447 2 22 3 1 + 1.1367820678861495E-01 a 1448 2 23 3 1 + -2.6481374255863193E+00 a 1449 2 24 3 1 + 5.2166795947347921E-01 a 1450 2 25 3 1 + 4.8693043186011655E+00 b 1451 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/input.nn new file mode 100644 index 000000000..fec40d823 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 5 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/weights.001.data new file mode 100644 index 000000000..43e3d8b54 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 8.0735906881528685E-01 a 1 0 1 1 1 + 9.5152809695625749E+00 a 2 0 1 1 2 + -1.8673124920353958E+00 a 3 0 1 1 3 + -1.4921150418025073E+00 a 4 0 1 1 4 + -3.9945968342532328E+00 a 5 0 1 1 5 + -1.1074416181070816E+00 a 6 0 1 1 6 + -8.4736745825384985E-02 a 7 0 1 1 7 + -5.4341512156727241E+00 a 8 0 1 1 8 + -5.8213802300166471E+00 a 9 0 1 1 9 + -9.3232864143428140E-01 a 10 0 1 1 10 + 9.4051464983096933E-01 a 11 0 1 1 11 + 1.7642780626237231E-01 a 12 0 1 1 12 + 9.7517986791610696E+00 a 13 0 1 1 13 + 2.9539158665066676E+00 a 14 0 1 1 14 + 1.7093810383384478E+00 a 15 0 1 1 15 + 1.0154996294394310E+01 a 16 0 1 1 16 + -7.2127681789139253E-02 a 17 0 1 1 17 + -2.0614106967055527E+01 a 18 0 1 1 18 + -3.2730937942834100E+00 a 19 0 1 1 19 + 7.3574486307124261E+00 a 20 0 1 1 20 + -1.2573336324711589E+01 a 21 0 1 1 21 + 1.5435999352108219E+01 a 22 0 1 1 22 + -6.4337000760669802E+00 a 23 0 1 1 23 + 9.8401692918660355E-01 a 24 0 1 1 24 + 1.3728144317426196E+01 a 25 0 1 1 25 + 9.3235651745059460E+00 a 26 0 2 1 1 + -1.1173231687357539E+01 a 27 0 2 1 2 + -9.8812206162685108E+00 a 28 0 2 1 3 + -2.1144173918158575E+00 a 29 0 2 1 4 + -5.8439234346474258E+00 a 30 0 2 1 5 + -3.8094157459603570E+00 a 31 0 2 1 6 + -1.8789263517845893E+00 a 32 0 2 1 7 + 1.0916511830458633E+01 a 33 0 2 1 8 + 5.7408247251013584E+00 a 34 0 2 1 9 + 1.4841706445847695E+00 a 35 0 2 1 10 + 1.0725175452473208E+00 a 36 0 2 1 11 + -5.6356071594702666E+00 a 37 0 2 1 12 + -6.1544435998554308E+00 a 38 0 2 1 13 + 9.8440149431915867E+00 a 39 0 2 1 14 + 3.2101910062143904E+00 a 40 0 2 1 15 + -2.0314943775166537E+01 a 41 0 2 1 16 + -2.7905934417491189E+00 a 42 0 2 1 17 + 1.4609651154582657E+01 a 43 0 2 1 18 + -7.6025215250238460E+00 a 44 0 2 1 19 + -1.0434617416238824E+01 a 45 0 2 1 20 + 1.2113229768819849E+01 a 46 0 2 1 21 + -2.5328701403817806E+01 a 47 0 2 1 22 + 3.9748950152231033E+00 a 48 0 2 1 23 + -8.0530416565592038E+00 a 49 0 2 1 24 + -3.0837476019765631E+01 a 50 0 2 1 25 + -6.3004850759284858E+00 a 51 0 3 1 1 + -1.4592518744332171E+01 a 52 0 3 1 2 + 7.8472974691668780E+00 a 53 0 3 1 3 + 2.8446409920117994E+00 a 54 0 3 1 4 + 8.9933758722110753E+00 a 55 0 3 1 5 + 1.1180640068932336E+01 a 56 0 3 1 6 + -7.4760469057012244E+00 a 57 0 3 1 7 + 3.2348653773131124E+00 a 58 0 3 1 8 + 7.7876246830509936E+00 a 59 0 3 1 9 + -1.9768891841411238E+00 a 60 0 3 1 10 + -7.8530665145333831E+00 a 61 0 3 1 11 + 3.6321905549719040E+00 a 62 0 3 1 12 + -1.1131860825780580E+01 a 63 0 3 1 13 + -5.9100637776527076E+00 a 64 0 3 1 14 + 4.4540041182763321E+00 a 65 0 3 1 15 + -6.6273625192400187E+00 a 66 0 3 1 16 + -8.4597690419097005E-01 a 67 0 3 1 17 + 2.8940856451484706E+01 a 68 0 3 1 18 + 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a 1210 1 21 2 10 + -1.5310014768593856E+00 a 1211 1 21 2 11 + 1.6370924022644981E+00 a 1212 1 21 2 12 + 7.1661789923460395E-01 a 1213 1 21 2 13 + 2.2378988911953273E+00 a 1214 1 21 2 14 + -2.7087704936104511E+00 a 1215 1 21 2 15 + -2.2609901904526026E+00 a 1216 1 21 2 16 + 9.8639335869884381E-01 a 1217 1 21 2 17 + 1.5874951978838352E+00 a 1218 1 21 2 18 + -1.2500118081686420E+00 a 1219 1 21 2 19 + -1.3195381534948016E+00 a 1220 1 21 2 20 + 1.1725953650342837E+00 a 1221 1 21 2 21 + -2.0792521595573660E-01 a 1222 1 21 2 22 + 7.4984939638508163E-01 a 1223 1 21 2 23 + 2.8600514386952741E-01 a 1224 1 21 2 24 + 4.2166850071549089E-01 a 1225 1 21 2 25 + -1.6231366607887163E+00 a 1226 1 22 2 1 + 7.7592476210904038E-01 a 1227 1 22 2 2 + -1.4450645768292500E+00 a 1228 1 22 2 3 + -4.2629636188843872E-01 a 1229 1 22 2 4 + 1.6754143201807556E+00 a 1230 1 22 2 5 + -9.6196269023735315E-01 a 1231 1 22 2 6 + 1.1378648868092376E+00 a 1232 1 22 2 7 + 6.0169572099616497E-01 a 1233 1 22 2 8 + -4.6132140844225328E-01 a 1234 1 22 2 9 + 6.7557121692428301E-01 a 1235 1 22 2 10 + 2.1644623273595736E+00 a 1236 1 22 2 11 + 6.2648036728191170E-01 a 1237 1 22 2 12 + 1.3334883682126935E+00 a 1238 1 22 2 13 + 9.7036465530467159E-02 a 1239 1 22 2 14 + 2.6084718263750797E+00 a 1240 1 22 2 15 + -1.3785383629120534E-01 a 1241 1 22 2 16 + -3.7820442422779832E-01 a 1242 1 22 2 17 + -6.4252299397187229E-01 a 1243 1 22 2 18 + -2.9314455166266501E-01 a 1244 1 22 2 19 + 1.1024250044656958E+00 a 1245 1 22 2 20 + 5.8098518459291604E-01 a 1246 1 22 2 21 + -2.9050211573063123E-01 a 1247 1 22 2 22 + 4.6763920993744817E-01 a 1248 1 22 2 23 + 4.9484088250326014E-01 a 1249 1 22 2 24 + 5.3690232274782801E-01 a 1250 1 22 2 25 + 9.9109696252340274E-01 a 1251 1 23 2 1 + -2.1301511195610896E+00 a 1252 1 23 2 2 + 1.6840616186030548E+00 a 1253 1 23 2 3 + 6.1225270370226348E-01 a 1254 1 23 2 4 + 1.7389454876161148E+00 a 1255 1 23 2 5 + -2.7825591705433350E-01 a 1256 1 23 2 6 + -2.7936640048403444E-01 a 1257 1 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4.0353650410021846E-01 a 1281 1 24 2 6 + 4.9582642428596174E-01 a 1282 1 24 2 7 + -1.6762668141158183E+00 a 1283 1 24 2 8 + -9.8015927664843694E-01 a 1284 1 24 2 9 + 2.1170185047142867E+00 a 1285 1 24 2 10 + 1.1957531569153477E+00 a 1286 1 24 2 11 + 2.3447293445934236E+00 a 1287 1 24 2 12 + 1.4931304393493630E+00 a 1288 1 24 2 13 + -1.0451746846286616E+00 a 1289 1 24 2 14 + 7.8815890404439204E-01 a 1290 1 24 2 15 + -2.1690938662911408E+00 a 1291 1 24 2 16 + 2.0072371036865526E+00 a 1292 1 24 2 17 + -2.3536113139343384E+00 a 1293 1 24 2 18 + 9.9837463510304303E-01 a 1294 1 24 2 19 + -6.6741098614539140E-01 a 1295 1 24 2 20 + 7.0077691900556724E-02 a 1296 1 24 2 21 + -3.2245495563021951E+00 a 1297 1 24 2 22 + 6.1176855787161522E-01 a 1298 1 24 2 23 + 1.0908342843395060E+00 a 1299 1 24 2 24 + -3.4982510208278345E-01 a 1300 1 24 2 25 + 9.3413308277184304E-01 a 1301 1 25 2 1 + 2.9846251731104463E+00 a 1302 1 25 2 2 + 1.7950959732373815E+00 a 1303 1 25 2 3 + 1.0653568438943410E-02 a 1304 1 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3 + 3.6286993020560248E+00 b 1329 2 4 + -7.4534482130708462E+00 b 1330 2 5 + -8.4270364607848300E+00 b 1331 2 6 + -2.0070696831929400E+00 b 1332 2 7 + -4.4572585549906378E+00 b 1333 2 8 + 2.7405277313354537E+00 b 1334 2 9 + -2.2301666152942629E-01 b 1335 2 10 + -5.7470207743018307E+00 b 1336 2 11 + -4.3283185778505935E+00 b 1337 2 12 + 3.2882291221188682E+00 b 1338 2 13 + -8.7825670313464177E-01 b 1339 2 14 + 1.0606381391506696E+01 b 1340 2 15 + -6.6716751495223185E+00 b 1341 2 16 + 9.0804190622752218E-02 b 1342 2 17 + -1.7390790394862194E+00 b 1343 2 18 + -4.5562470492282259E+00 b 1344 2 19 + 2.6200081451057153E+00 b 1345 2 20 + -1.6593574084970598E+01 b 1346 2 21 + -7.2244644581041468E+00 b 1347 2 22 + -6.7616201338778525E+00 b 1348 2 23 + 4.9733756067270918E-01 b 1349 2 24 + -3.5090269306013258E+00 b 1350 2 25 + 8.1864155982481901E-01 a 1351 2 1 3 1 + 4.1967230381179321E-01 a 1352 2 2 3 1 + -5.1041478935160656E-01 a 1353 2 3 3 1 + 7.6196665267511166E-01 a 1354 2 4 3 1 + -5.6968024729457412E-01 a 1355 2 5 3 1 + -1.1593628963494720E+00 a 1356 2 6 3 1 + 4.2290839860644116E+00 a 1357 2 7 3 1 + 1.2221133692033337E+00 a 1358 2 8 3 1 + 1.2382017635579501E+00 a 1359 2 9 3 1 + 1.2385120295637035E+00 a 1360 2 10 3 1 + 6.2479313975067896E-01 a 1361 2 11 3 1 + -2.2764044053776513E+00 a 1362 2 12 3 1 + -7.6942685622162299E-01 a 1363 2 13 3 1 + -1.9926775963828947E+00 a 1364 2 14 3 1 + 1.3984670737562956E+01 a 1365 2 15 3 1 + -6.1375361984584398E-01 a 1366 2 16 3 1 + 1.4444159247106247E+00 a 1367 2 17 3 1 + -7.0626293034546983E-01 a 1368 2 18 3 1 + 1.1596861804550633E+00 a 1369 2 19 3 1 + 1.5406302730642631E+00 a 1370 2 20 3 1 + -2.9512515221010136E+00 a 1371 2 21 3 1 + -1.3403717278838181E+00 a 1372 2 22 3 1 + 1.7649424192273069E+00 a 1373 2 23 3 1 + -1.4177429126335237E+00 a 1374 2 24 3 1 + -4.3776020658348918E+00 a 1375 2 25 3 1 + 5.3081836905455138E+00 b 1376 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/weights.008.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/weights.008.data new file mode 100644 index 000000000..ab4ba5012 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-2/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 1.9310689800083218E+00 a 1 0 1 1 1 + 2.7866368096319878E+00 a 2 0 1 1 2 + -3.5842826060470485E+00 a 3 0 1 1 3 + 7.4923269988331151E+00 a 4 0 1 1 4 + 2.6234434512770681E+00 a 5 0 1 1 5 + -1.0769124235595007E-01 a 6 0 1 1 6 + 9.6750494602273278E+00 a 7 0 1 1 7 + 7.1677326741947898E+00 a 8 0 1 1 8 + -1.0960777810809439E+00 a 9 0 1 1 9 + 3.3255299692237563E+00 a 10 0 1 1 10 + 1.4892390274078822E+00 a 11 0 1 1 11 + 1.5929970879012606E+01 a 12 0 1 1 12 + 6.3447295454234514E+00 a 13 0 1 1 13 + 5.2538363883683052E+00 a 14 0 1 1 14 + 4.5463335350223861E+00 a 15 0 1 1 15 + 3.2973117632035418E+00 a 16 0 1 1 16 + 8.4739619149354972E-01 a 17 0 1 1 17 + 3.1336958533342929E+00 a 18 0 1 1 18 + -2.1443105460147787E+00 a 19 0 1 1 19 + 1.0521902796227774E+01 a 20 0 1 1 20 + 3.2899717323608328E+00 a 21 0 1 1 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1401 2 1 + 4.4263406479411680E+00 b 1402 2 2 + 2.8544519815752141E+00 b 1403 2 3 + -2.9350554507239681E+00 b 1404 2 4 + 1.3516779935693233E+00 b 1405 2 5 + 1.1400504020065536E+00 b 1406 2 6 + 5.4055679627089381E-01 b 1407 2 7 + -6.3336315446548266E+00 b 1408 2 8 + 1.7993623381019141E+00 b 1409 2 9 + -7.5904138676714483E+00 b 1410 2 10 + 6.6193352148535139E-02 b 1411 2 11 + 3.0418783991309878E-01 b 1412 2 12 + -1.7817200671463060E+00 b 1413 2 13 + 2.3797190717853249E+00 b 1414 2 14 + 1.9515994280306040E-01 b 1415 2 15 + 2.6683087222868713E+00 b 1416 2 16 + -3.8685139699474722E+00 b 1417 2 17 + -3.9532863229960657E-01 b 1418 2 18 + -2.8011453892948244E+00 b 1419 2 19 + -4.3675650129211058E-01 b 1420 2 20 + -1.3865105365487211E+00 b 1421 2 21 + 2.2412979880115818E+00 b 1422 2 22 + 5.6986251497735074E-01 b 1423 2 23 + 2.5232300150989957E+00 b 1424 2 24 + 1.5708858008248305E+00 b 1425 2 25 + -6.0378287477637915E-01 a 1426 2 1 3 1 + -3.6174071850867748E+00 a 1427 2 2 3 1 + -2.5546120960393166E+00 a 1428 2 3 3 1 + -6.9157239462323039E-01 a 1429 2 4 3 1 + -1.8539412421475314E+00 a 1430 2 5 3 1 + 2.3567595565689405E+00 a 1431 2 6 3 1 + 5.6118582315873367E-01 a 1432 2 7 3 1 + 2.7455281500956521E+00 a 1433 2 8 3 1 + 2.2396714408860228E+00 a 1434 2 9 3 1 + -4.7936367432201349E-01 a 1435 2 10 3 1 + 1.2254002995543070E+00 a 1436 2 11 3 1 + 1.5008106776987962E+00 a 1437 2 12 3 1 + 1.0649317906855518E+00 a 1438 2 13 3 1 + 3.0727148932116904E-01 a 1439 2 14 3 1 + 3.2372855778283007E+00 a 1440 2 15 3 1 + 3.6047222305006081E+00 a 1441 2 16 3 1 + -1.7069580766489008E+00 a 1442 2 17 3 1 + -1.0085254343533201E+00 a 1443 2 18 3 1 + 8.5404763593463684E-01 a 1444 2 19 3 1 + -9.0338409555446197E-01 a 1445 2 20 3 1 + -1.8681821350398085E+00 a 1446 2 21 3 1 + 1.7346251702417887E+00 a 1447 2 22 3 1 + 1.4780200461697170E+00 a 1448 2 23 3 1 + -1.7985057285501229E+00 a 1449 2 24 3 1 + 1.5277008304103452E+00 a 1450 2 25 3 1 + 2.6540918440603889E+00 b 1451 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/input.nn new file mode 100644 index 000000000..8e3acb882 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 3 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/weights.001.data new file mode 100644 index 000000000..4bccec326 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -5.3635858095047553E+00 a 1 0 1 1 1 + 1.3441005979509107E+01 a 2 0 1 1 2 + 2.2276685558767415E+00 a 3 0 1 1 3 + -1.7916455715873038E+01 a 4 0 1 1 4 + 1.1059533904557046E+00 a 5 0 1 1 5 + 1.3750341731979658E+01 a 6 0 1 1 6 + -2.2885860800062073E+01 a 7 0 1 1 7 + 6.5420981165931460E+00 a 8 0 1 1 8 + 5.1487774921415846E-02 a 9 0 1 1 9 + 4.9510952398612629E+00 a 10 0 1 1 10 + -6.0435296509025447E+00 a 11 0 1 1 11 + -4.6704570482316967E+00 a 12 0 1 1 12 + 3.6951629269619772E+00 a 13 0 1 1 13 + -3.1023840971824130E+00 a 14 0 1 1 14 + 3.9973850461434584E+00 a 15 0 1 1 15 + -5.8646084040037616E-01 a 16 0 1 1 16 + 2.6962717614467828E+00 a 17 0 1 1 17 + -7.6413452121324541E+00 a 18 0 1 1 18 + -1.0603927553385135E+00 a 19 0 1 1 19 + 2.6685417898377199E+01 a 20 0 1 1 20 + 9.4976655743302025E+00 a 21 0 1 1 21 + 1.5175199727683101E+01 a 22 0 1 1 22 + -6.7256483694253832E+00 a 23 0 1 1 23 + -7.6470743968117576E+00 a 24 0 1 1 24 + -1.3145876468614007E+01 a 25 0 1 1 25 + -2.8538538184060989E+00 a 26 0 2 1 1 + -1.3423877794139491E+01 a 27 0 2 1 2 + 7.3072775296299906E+00 a 28 0 2 1 3 + 1.6803938602922447E+01 a 29 0 2 1 4 + 5.4398340727554952E+00 a 30 0 2 1 5 + -3.1765842356668261E-01 a 31 0 2 1 6 + 2.0848786483216330E+01 a 32 0 2 1 7 + -1.2165897975839208E+00 a 33 0 2 1 8 + 5.3417326949303154E+00 a 34 0 2 1 9 + -3.9566885093863419E-01 a 35 0 2 1 10 + -1.5100301551684656E-01 a 36 0 2 1 11 + -6.8447917201654107E+00 a 37 0 2 1 12 + -9.3002996623845169E-01 a 38 0 2 1 13 + -8.7134875699264587E+00 a 39 0 2 1 14 + -3.0228199335216771E-01 a 40 0 2 1 15 + -5.1799237276145922E+00 a 41 0 2 1 16 + 1.6018986685096934E+00 a 42 0 2 1 17 + 6.6649889044652788E+00 a 43 0 2 1 18 + 3.9212830592959458E+00 a 44 0 2 1 19 + -3.7572739544423769E+01 a 45 0 2 1 20 + -1.0725963372724053E+01 a 46 0 2 1 21 + -1.2085627259181415E+01 a 47 0 2 1 22 + 4.6701393101239685E-01 a 48 0 2 1 23 + 1.7838978089985074E+00 a 49 0 2 1 24 + -1.5838368912388352E+00 a 50 0 2 1 25 + 1.6300207520678487E+00 a 51 0 3 1 1 + -1.9170723303245737E+01 a 52 0 3 1 2 + -7.6223653776121187E+00 a 53 0 3 1 3 + 2.5265073832062683E+01 a 54 0 3 1 4 + 3.2426236789385214E+00 a 55 0 3 1 5 + -2.0283938543529491E+01 a 56 0 3 1 6 + 2.5031592314962776E+01 a 57 0 3 1 7 + -1.4351584066631505E+01 a 58 0 3 1 8 + -5.7766266684683263E+00 a 59 0 3 1 9 + -8.3809541122310378E+00 a 60 0 3 1 10 + 1.3439679470310848E+01 a 61 0 3 1 11 + 1.6741525367515347E+01 a 62 0 3 1 12 + -4.7324152354517830E+00 a 63 0 3 1 13 + 7.3505382214973833E+00 a 64 0 3 1 14 + -9.3307885497504230E+00 a 65 0 3 1 15 + -1.5505961147643050E+00 a 66 0 3 1 16 + -1.5998416871682966E+01 a 67 0 3 1 17 + 1.9447499216172854E+01 a 68 0 3 1 18 + 4.6157210085146505E-01 a 69 0 3 1 19 + -3.0050212165762240E+01 a 70 0 3 1 20 + -9.3291039096926500E+00 a 71 0 3 1 21 + -1.7318133704878704E+01 a 72 0 3 1 22 + 1.0261439795850638E+01 a 73 0 3 1 23 + 8.7998556251026958E+00 a 74 0 3 1 24 + 2.0790231387775492E+01 a 75 0 3 1 25 + 9.9067886768836360E+00 a 76 0 4 1 1 + 1.7661784007641209E+01 a 77 0 4 1 2 + -1.0741581297715470E+01 a 78 0 4 1 3 + -2.6635469704498885E+01 a 79 0 4 1 4 + -5.9882416453413692E+00 a 80 0 4 1 5 + -7.7208254335967270E+00 a 81 0 4 1 6 + -2.2228317245544467E+01 a 82 0 4 1 7 + 8.3079820821444752E+00 a 83 0 4 1 8 + -1.0730984776307759E+01 a 84 0 4 1 9 + 7.1203857976631951E-02 a 85 0 4 1 10 + 5.5619163328151142E+00 a 86 0 4 1 11 + 8.3851978714022923E+00 a 87 0 4 1 12 + -2.3818023310162877E+00 a 88 0 4 1 13 + 1.9609687166908845E+01 a 89 0 4 1 14 + 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3.4168975398364885E+00 a 1206 1 21 2 6 + 2.0848991035017304E+00 a 1207 1 21 2 7 + -1.9287437882200738E+00 a 1208 1 21 2 8 + 1.9376799820525134E-02 a 1209 1 21 2 9 + -1.2938726108985316E-01 a 1210 1 21 2 10 + -7.1995546850334122E+00 a 1211 1 21 2 11 + 3.5037134930593161E-01 a 1212 1 21 2 12 + -5.3594776180666335E+00 a 1213 1 21 2 13 + 2.3645849143938986E+00 a 1214 1 21 2 14 + 2.8924707011079742E+00 a 1215 1 21 2 15 + 2.6821164996407423E+00 a 1216 1 21 2 16 + -2.8930072200795726E-01 a 1217 1 21 2 17 + 1.6435609416446140E+00 a 1218 1 21 2 18 + 3.8049472675063485E+00 a 1219 1 21 2 19 + -1.3473369208366865E+00 a 1220 1 21 2 20 + 6.7283254540345616E-01 a 1221 1 21 2 21 + -2.4715886318407376E+00 a 1222 1 21 2 22 + -4.0801303938528372E-01 a 1223 1 21 2 23 + 1.7905791610233996E+00 a 1224 1 21 2 24 + 3.3666159534629081E-01 a 1225 1 21 2 25 + -3.5704050298992879E-01 a 1226 1 22 2 1 + 1.6044454838151074E+00 a 1227 1 22 2 2 + 1.8309285075388047E+00 a 1228 1 22 2 3 + 1.4232610227772686E+00 a 1229 1 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a 1253 1 23 2 3 + 2.4376637360147979E-01 a 1254 1 23 2 4 + 1.8643802248573866E+00 a 1255 1 23 2 5 + -4.3206960754986046E-01 a 1256 1 23 2 6 + 2.0877738063829070E+00 a 1257 1 23 2 7 + -1.1209327803475806E+00 a 1258 1 23 2 8 + 7.9072858008584235E-01 a 1259 1 23 2 9 + 6.0871205247557424E-02 a 1260 1 23 2 10 + -1.0142555628659340E+00 a 1261 1 23 2 11 + -1.3690077832325240E-01 a 1262 1 23 2 12 + -3.5199792209420588E-01 a 1263 1 23 2 13 + 1.1018693906102877E+00 a 1264 1 23 2 14 + 1.2571835015809831E+00 a 1265 1 23 2 15 + 7.6278209098757221E-01 a 1266 1 23 2 16 + -1.3694583773797322E+00 a 1267 1 23 2 17 + 5.4106519319754243E-01 a 1268 1 23 2 18 + -5.9246876659199077E-01 a 1269 1 23 2 19 + 4.5236522139104468E-01 a 1270 1 23 2 20 + 1.2548268830221938E+00 a 1271 1 23 2 21 + 1.5933295335112325E+00 a 1272 1 23 2 22 + -3.5499956491200502E-01 a 1273 1 23 2 23 + 2.5916720149880107E-01 a 1274 1 23 2 24 + -8.6579263971539888E-01 a 1275 1 23 2 25 + -1.3240860233200806E+00 a 1276 1 24 2 1 + -8.5094864056791331E-01 a 1277 1 24 2 2 + 2.7129703899631269E-01 a 1278 1 24 2 3 + 3.4417137985914459E-01 a 1279 1 24 2 4 + -1.3671692094260984E-01 a 1280 1 24 2 5 + -9.5579388071074556E-01 a 1281 1 24 2 6 + 7.9104062079744641E-01 a 1282 1 24 2 7 + -1.5695305474451662E+00 a 1283 1 24 2 8 + 1.0419526445992762E-01 a 1284 1 24 2 9 + 1.0674224768363284E-01 a 1285 1 24 2 10 + -1.7425864281256384E-01 a 1286 1 24 2 11 + 8.5001502447507515E-01 a 1287 1 24 2 12 + -3.4633104175780755E-01 a 1288 1 24 2 13 + 3.2150262385622246E+00 a 1289 1 24 2 14 + 3.2606754868796101E-01 a 1290 1 24 2 15 + 2.9473669446071699E-01 a 1291 1 24 2 16 + 2.7969618668762208E-01 a 1292 1 24 2 17 + 5.6445041988182239E-02 a 1293 1 24 2 18 + 6.5086372924362534E-01 a 1294 1 24 2 19 + 1.1409209775953832E+00 a 1295 1 24 2 20 + 7.5137293541252725E-01 a 1296 1 24 2 21 + -2.0413999490761094E+00 a 1297 1 24 2 22 + 3.1890756889375155E-01 a 1298 1 24 2 23 + -3.3621707746249618E+00 a 1299 1 24 2 24 + 5.4158232999000355E-01 a 1300 1 24 2 25 + 1.9123553087518741E+00 a 1301 1 25 2 1 + 1.4739670841016289E-01 a 1302 1 25 2 2 + -8.6145349226656132E-01 a 1303 1 25 2 3 + -4.7994690649135696E-01 a 1304 1 25 2 4 + -4.8047585864008668E-01 a 1305 1 25 2 5 + 6.0566428683388673E-01 a 1306 1 25 2 6 + 2.0861826857600305E+00 a 1307 1 25 2 7 + 1.9557971755713338E-01 a 1308 1 25 2 8 + -4.0542648651671802E-03 a 1309 1 25 2 9 + -2.7251956864148008E-01 a 1310 1 25 2 10 + -2.6632023177725084E+00 a 1311 1 25 2 11 + -8.0792711504761761E-01 a 1312 1 25 2 12 + -8.0345687755062756E-01 a 1313 1 25 2 13 + -1.9857886623511384E-01 a 1314 1 25 2 14 + 9.5367956452866065E-01 a 1315 1 25 2 15 + 7.9795275838757773E-01 a 1316 1 25 2 16 + -3.1476087323817070E-01 a 1317 1 25 2 17 + -7.1039373102606351E-01 a 1318 1 25 2 18 + 2.1870289062063488E-03 a 1319 1 25 2 19 + -7.7111453815885589E-01 a 1320 1 25 2 20 + 1.6113873693736383E-01 a 1321 1 25 2 21 + -1.5059112820744597E-01 a 1322 1 25 2 22 + 5.4225818190580433E-01 a 1323 1 25 2 23 + 8.7058430394654251E-01 a 1324 1 25 2 24 + -5.1768203627804377E-01 a 1325 1 25 2 25 + -3.2041063827407146E+00 b 1326 2 1 + -2.8847026941871725E+00 b 1327 2 2 + 2.3230386158562797E+00 b 1328 2 3 + 3.7206682498830830E+00 b 1329 2 4 + -9.2744418006585594E-01 b 1330 2 5 + -2.6813552774324605E+00 b 1331 2 6 + 1.3682729652092276E+00 b 1332 2 7 + -3.0824123413850133E+00 b 1333 2 8 + -2.0104663185282936E+00 b 1334 2 9 + -2.4595870904824384E+00 b 1335 2 10 + -1.2320407587695408E+00 b 1336 2 11 + -1.5480900236327662E+00 b 1337 2 12 + -1.9615105991403594E+00 b 1338 2 13 + 8.4396453482026246E+00 b 1339 2 14 + -6.9706630413139630E+00 b 1340 2 15 + 5.4477052637482553E+00 b 1341 2 16 + 7.9405195219002671E+00 b 1342 2 17 + 6.7373839250612386E+00 b 1343 2 18 + 1.1346738067480822E+00 b 1344 2 19 + -1.7033761281604907E+01 b 1345 2 20 + 2.8156320729764857E+00 b 1346 2 21 + 1.7913285608684919E+01 b 1347 2 22 + 2.5067858481289584E+00 b 1348 2 23 + 3.3681232192770318E+00 b 1349 2 24 + 1.8340314766897254E+00 b 1350 2 25 + 9.9414803885548486E-01 a 1351 2 1 3 1 + -1.9358043416235353E+00 a 1352 2 2 3 1 + -1.2893482432377565E+00 a 1353 2 3 3 1 + 9.2879493554287351E-01 a 1354 2 4 3 1 + 1.0356216632780904E+00 a 1355 2 5 3 1 + 3.8300001038774059E+00 a 1356 2 6 3 1 + -6.4403014114148194E-01 a 1357 2 7 3 1 + -2.1355216884748351E+00 a 1358 2 8 3 1 + -1.8073243463084310E+00 a 1359 2 9 3 1 + -1.0320276436693936E+00 a 1360 2 10 3 1 + -6.2155073673164352E-01 a 1361 2 11 3 1 + 1.9246312473866034E+00 a 1362 2 12 3 1 + 2.6704286073881818E+00 a 1363 2 13 3 1 + 7.7829895463367134E+00 a 1364 2 14 3 1 + -1.3016348718225683E+00 a 1365 2 15 3 1 + 1.1547453454248406E+00 a 1366 2 16 3 1 + 2.0068534582667352E+00 a 1367 2 17 3 1 + -6.9839981349303137E-01 a 1368 2 18 3 1 + 2.8803407037315041E+00 a 1369 2 19 3 1 + -3.1594083637054032E-01 a 1370 2 20 3 1 + 2.1870014002827936E+00 a 1371 2 21 3 1 + 3.2984758310978282E+00 a 1372 2 22 3 1 + 1.8925049525720037E+00 a 1373 2 23 3 1 + 5.7567976636907692E-01 a 1374 2 24 3 1 + 1.6192133181511468E+00 a 1375 2 25 3 1 + 9.7279991973533484E+00 b 1376 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/weights.008.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/weights.008.data new file mode 100644 index 000000000..d0f957626 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-3/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 8.8007181890239696E+00 a 1 0 1 1 1 + 7.3308306202561839E+00 a 2 0 1 1 2 + -8.4945101010747628E+00 a 3 0 1 1 3 + 8.2355218276776365E-01 a 4 0 1 1 4 + 2.5831854850786131E+00 a 5 0 1 1 5 + -6.3619413400795963E+00 a 6 0 1 1 6 + 1.3939309317818589E+00 a 7 0 1 1 7 + 1.2279791968682868E+01 a 8 0 1 1 8 + 3.7943671207490368E+00 a 9 0 1 1 9 + -1.3094047874856554E+00 a 10 0 1 1 10 + 1.9049648599315724E+01 a 11 0 1 1 11 + -6.8031134899285384E+00 a 12 0 1 1 12 + -3.8698277395211056E+00 a 13 0 1 1 13 + -8.4070780887733221E-01 a 14 0 1 1 14 + 1.5094910123673297E+00 a 15 0 1 1 15 + 7.0841836025680811E+00 a 16 0 1 1 16 + -5.1416122661516974E+00 a 17 0 1 1 17 + 6.8426122551106143E+00 a 18 0 1 1 18 + 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-1.8176803484369408E+00 a 1210 1 18 2 10 + -8.7195434266336203E-01 a 1211 1 18 2 11 + -1.1885637607760045E+00 a 1212 1 18 2 12 + -2.8824268106781101E+00 a 1213 1 18 2 13 + -1.2419504360032505E+00 a 1214 1 18 2 14 + -1.1587296337466744E+00 a 1215 1 18 2 15 + -1.0817752885191070E+00 a 1216 1 18 2 16 + 1.6045110081135694E+00 a 1217 1 18 2 17 + 8.3967618569603431E-01 a 1218 1 18 2 18 + -5.8377096211757129E-01 a 1219 1 18 2 19 + -5.4631335605340348E-01 a 1220 1 18 2 20 + 1.2774188492403278E+00 a 1221 1 18 2 21 + 7.6638682313834627E-01 a 1222 1 18 2 22 + 1.8834169803519836E+00 a 1223 1 18 2 23 + -1.0637646111887064E-02 a 1224 1 18 2 24 + 7.8115183159680202E-01 a 1225 1 18 2 25 + 1.3640683348404448E-01 a 1226 1 19 2 1 + -1.2344927815294637E+00 a 1227 1 19 2 2 + 3.7532641071198269E-01 a 1228 1 19 2 3 + 3.0546241667697227E-01 a 1229 1 19 2 4 + -1.1383754573055291E+00 a 1230 1 19 2 5 + 1.1094139452504193E+00 a 1231 1 19 2 6 + -8.0351960019106439E-01 a 1232 1 19 2 7 + 1.2480975173143480E+00 a 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1280 1 21 2 5 + -1.1474185916786894E+00 a 1281 1 21 2 6 + -1.3756683245098700E+00 a 1282 1 21 2 7 + -5.1918808316829756E-01 a 1283 1 21 2 8 + -2.1501540185579468E-01 a 1284 1 21 2 9 + -6.4396296763525374E-02 a 1285 1 21 2 10 + 1.1500534816085237E+00 a 1286 1 21 2 11 + 1.8496265045881350E+00 a 1287 1 21 2 12 + -5.9905987402860916E-01 a 1288 1 21 2 13 + -1.0605109368618328E+00 a 1289 1 21 2 14 + 1.0820981899281752E+00 a 1290 1 21 2 15 + 2.7232229816100456E-01 a 1291 1 21 2 16 + 3.5529263498065555E-01 a 1292 1 21 2 17 + 2.8123600000193666E-01 a 1293 1 21 2 18 + -7.2154993609076767E-01 a 1294 1 21 2 19 + 1.1813597526744199E+00 a 1295 1 21 2 20 + 1.2698685356696109E+00 a 1296 1 21 2 21 + 8.7061655742838218E-01 a 1297 1 21 2 22 + -1.8867976777498827E+00 a 1298 1 21 2 23 + 1.4694696064387680E-01 a 1299 1 21 2 24 + -1.5937550712434350E+00 a 1300 1 21 2 25 + -8.1549145117126898E-01 a 1301 1 22 2 1 + -7.6693948820038738E-01 a 1302 1 22 2 2 + 4.9757449211909488E-01 a 1303 1 22 2 3 + -3.4862764492501941E-01 a 1304 1 22 2 4 + -1.6720729895189774E+00 a 1305 1 22 2 5 + 9.7714083469441315E-01 a 1306 1 22 2 6 + -4.8110660212468109E-01 a 1307 1 22 2 7 + 6.7148409566732917E-02 a 1308 1 22 2 8 + -1.9751166657564187E-01 a 1309 1 22 2 9 + 1.3289236790953149E+00 a 1310 1 22 2 10 + -1.5323303942116331E-01 a 1311 1 22 2 11 + -2.5496657686142848E-01 a 1312 1 22 2 12 + -2.3329544299239915E+00 a 1313 1 22 2 13 + 7.7651926688119954E-01 a 1314 1 22 2 14 + -2.5884025915447251E-01 a 1315 1 22 2 15 + 1.2983100733528907E+00 a 1316 1 22 2 16 + -7.6746479035613913E-01 a 1317 1 22 2 17 + 1.0617127524419721E+00 a 1318 1 22 2 18 + 7.5604131887447468E-01 a 1319 1 22 2 19 + -1.2395545397609313E+00 a 1320 1 22 2 20 + -2.6487949953377923E+00 a 1321 1 22 2 21 + 6.1559089414659263E-02 a 1322 1 22 2 22 + -2.6867855854070162E+00 a 1323 1 22 2 23 + 1.9673707777162272E-01 a 1324 1 22 2 24 + 3.9456812730083241E-01 a 1325 1 22 2 25 + 5.4748177730708070E-01 a 1326 1 23 2 1 + 7.5994939278863649E-01 a 1327 1 23 2 2 + 1.0940755560159596E+00 a 1328 1 23 2 3 + -2.7374624134122078E-01 a 1329 1 23 2 4 + -5.3038766596348230E-01 a 1330 1 23 2 5 + -1.5836440379974377E+00 a 1331 1 23 2 6 + -2.5596666303519968E+00 a 1332 1 23 2 7 + -2.5024658448486448E-01 a 1333 1 23 2 8 + 1.3081422194115913E+00 a 1334 1 23 2 9 + -1.2411164549610987E+00 a 1335 1 23 2 10 + 1.4169038083010177E-01 a 1336 1 23 2 11 + 1.7833378736778743E-01 a 1337 1 23 2 12 + 8.9171203227508378E-02 a 1338 1 23 2 13 + -1.3307327316347473E+00 a 1339 1 23 2 14 + -2.6360256753505107E+00 a 1340 1 23 2 15 + 8.3884678375811617E-01 a 1341 1 23 2 16 + 1.0026019354644438E+00 a 1342 1 23 2 17 + 1.6362390204739865E+00 a 1343 1 23 2 18 + 1.2575881377847184E-01 a 1344 1 23 2 19 + 7.6967067132922529E-01 a 1345 1 23 2 20 + 4.9590610045721323E-01 a 1346 1 23 2 21 + 1.9216039714772526E+00 a 1347 1 23 2 22 + 2.7379767891128548E-01 a 1348 1 23 2 23 + 1.2707992756934112E+00 a 1349 1 23 2 24 + -9.8571854850150631E-01 a 1350 1 23 2 25 + -8.5520497822725985E-02 a 1351 1 24 2 1 + 3.5748697430156356E-01 a 1352 1 24 2 2 + -6.5699714217061189E-01 a 1353 1 24 2 3 + -2.8075509165777179E-01 a 1354 1 24 2 4 + 1.1758675141782000E+00 a 1355 1 24 2 5 + -8.4070110840611412E-01 a 1356 1 24 2 6 + 3.7721129927636549E-01 a 1357 1 24 2 7 + -7.1418518813888388E-01 a 1358 1 24 2 8 + 1.1785704848537938E-01 a 1359 1 24 2 9 + 1.4751219728487872E-01 a 1360 1 24 2 10 + 9.0520390840632281E-01 a 1361 1 24 2 11 + -8.6708409864952485E-01 a 1362 1 24 2 12 + -1.1769305564366313E-01 a 1363 1 24 2 13 + -1.1246318233051962E+00 a 1364 1 24 2 14 + -3.4734531272473812E+00 a 1365 1 24 2 15 + -4.2492003858879190E-02 a 1366 1 24 2 16 + 5.3474286262094417E-01 a 1367 1 24 2 17 + 3.2545721283989582E-01 a 1368 1 24 2 18 + -3.5613946013071562E-01 a 1369 1 24 2 19 + -6.4217001901408588E-01 a 1370 1 24 2 20 + -2.1431784940914070E-01 a 1371 1 24 2 21 + 3.2924911058473250E-01 a 1372 1 24 2 22 + 3.5195204361624488E-02 a 1373 1 24 2 23 + -8.8156855166036496E-01 a 1374 1 24 2 24 + 6.1756520787454909E-02 a 1375 1 24 2 25 + 1.2872439983074695E+00 a 1376 1 25 2 1 + -3.4415387442238049E-01 a 1377 1 25 2 2 + -3.7348494140420081E-02 a 1378 1 25 2 3 + -1.3987270481067060E-01 a 1379 1 25 2 4 + -1.3033551585644065E-01 a 1380 1 25 2 5 + 1.1458684137006618E+00 a 1381 1 25 2 6 + -1.4803262702630743E-01 a 1382 1 25 2 7 + 9.7901969419147616E-01 a 1383 1 25 2 8 + -3.8184284857089978E-01 a 1384 1 25 2 9 + 1.0947289224871565E-01 a 1385 1 25 2 10 + -1.4394767511803284E+00 a 1386 1 25 2 11 + 1.0561724743974620E-01 a 1387 1 25 2 12 + -2.0778429069668394E+00 a 1388 1 25 2 13 + 9.9324008969519750E-01 a 1389 1 25 2 14 + -1.5039226977687845E+00 a 1390 1 25 2 15 + 1.2566297416306540E+00 a 1391 1 25 2 16 + -3.0412577320687237E+00 a 1392 1 25 2 17 + -1.5998716946778364E+00 a 1393 1 25 2 18 + 1.1669683961131780E-01 a 1394 1 25 2 19 + 5.4407361824809464E-01 a 1395 1 25 2 20 + -8.7444589022769259E-01 a 1396 1 25 2 21 + 1.0824652638887801E-01 a 1397 1 25 2 22 + -2.2642630539931039E+00 a 1398 1 25 2 23 + 4.9400783858458058E-01 a 1399 1 25 2 24 + 5.6131284628175404E-01 a 1400 1 25 2 25 + 4.5412384914721207E+00 b 1401 2 1 + -2.9653410371887019E+00 b 1402 2 2 + 5.0436166095608992E-01 b 1403 2 3 + -1.8247416913246203E-02 b 1404 2 4 + 1.4469353597054557E+00 b 1405 2 5 + 2.0847799636182298E+00 b 1406 2 6 + 1.4726340899954954E-01 b 1407 2 7 + 2.7407678035090846E+00 b 1408 2 8 + -2.7252444039643420E+00 b 1409 2 9 + 4.0448125452942234E+00 b 1410 2 10 + -2.3887510347747778E-01 b 1411 2 11 + 1.9000474002032670E+00 b 1412 2 12 + 1.3055396114139075E+00 b 1413 2 13 + 6.0380174519314496E+00 b 1414 2 14 + -2.9198277398759864E+00 b 1415 2 15 + 3.4345734507969556E+00 b 1416 2 16 + 1.0911326974261639E+00 b 1417 2 17 + 5.0426835962878036E-01 b 1418 2 18 + -3.6133393207687087E-01 b 1419 2 19 + -2.6363460780349146E+00 b 1420 2 20 + -1.8113443084695491E+00 b 1421 2 21 + -6.2062988791563474E-02 b 1422 2 22 + -4.9703517463724465E+00 b 1423 2 23 + 6.1392626974241582E-01 b 1424 2 24 + 3.0010968420207362E-01 b 1425 2 25 + -1.5618581221163899E+00 a 1426 2 1 3 1 + -1.8075223601596959E+00 a 1427 2 2 3 1 + 3.2487197475849015E+00 a 1428 2 3 3 1 + 2.4900010309615492E+00 a 1429 2 4 3 1 + 6.1208834561973435E-01 a 1430 2 5 3 1 + 1.4043142544498268E+00 a 1431 2 6 3 1 + 2.2013342220343586E+00 a 1432 2 7 3 1 + 2.4195832142490157E+00 a 1433 2 8 3 1 + 1.6474647783252505E+00 a 1434 2 9 3 1 + -1.3030043431769469E+00 a 1435 2 10 3 1 + -1.4144972405741878E+00 a 1436 2 11 3 1 + 6.2079142049316893E-01 a 1437 2 12 3 1 + 5.8389652223627631E-01 a 1438 2 13 3 1 + 1.5747551418866641E+00 a 1439 2 14 3 1 + 1.0826311158862307E+00 a 1440 2 15 3 1 + 9.4578455632005165E-01 a 1441 2 16 3 1 + -7.0650173935500038E-01 a 1442 2 17 3 1 + -1.1558637493014572E+00 a 1443 2 18 3 1 + -1.4147071576112797E+00 a 1444 2 19 3 1 + 4.1799886259067041E+00 a 1445 2 20 3 1 + -1.4648460799940786E+00 a 1446 2 21 3 1 + 1.0925344979591425E+00 a 1447 2 22 3 1 + -1.6064736404452395E+00 a 1448 2 23 3 1 + 1.7670977416160969E+00 a 1449 2 24 3 1 + 2.2993364529270632E+00 a 1450 2 25 3 1 + 4.8639995980227475E+00 b 1451 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/input.nn new file mode 100644 index 000000000..8785a796b --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 6 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/weights.001.data new file mode 100644 index 000000000..7015b1644 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 1.8233981237145457E+01 a 1 0 1 1 1 + -9.0034153643601087E+00 a 2 0 1 1 2 + -3.6287807051679049E+00 a 3 0 1 1 3 + 8.6633923517147249E+00 a 4 0 1 1 4 + -8.4482808863848504E+00 a 5 0 1 1 5 + 4.2499626696327617E+00 a 6 0 1 1 6 + -2.6236652478406355E+00 a 7 0 1 1 7 + -7.6648699012461305E+00 a 8 0 1 1 8 + -1.2264878148955964E+00 a 9 0 1 1 9 + 1.6467360773935806E+00 a 10 0 1 1 10 + -7.0633481635984383E+00 a 11 0 1 1 11 + 6.0736467658151412E+00 a 12 0 1 1 12 + 3.6609665071342077E+00 a 13 0 1 1 13 + 4.9290917817774265E+00 a 14 0 1 1 14 + 1.8143060699460622E+00 a 15 0 1 1 15 + 1.9929721896302335E-01 a 16 0 1 1 16 + 8.2203314290751255E+00 a 17 0 1 1 17 + -3.1497489354354191E+00 a 18 0 1 1 18 + -4.6972320899204885E+00 a 19 0 1 1 19 + -7.1470117789383254E+00 a 20 0 1 1 20 + 1.2013306487147958E+01 a 21 0 1 1 21 + -5.7489045419078799E+00 a 22 0 1 1 22 + -8.5060257415157565E+00 a 23 0 1 1 23 + -3.4537271888006646E+00 a 24 0 1 1 24 + -1.7516769721813579E+00 a 25 0 1 1 25 + -2.0152477766555918E+01 a 26 0 2 1 1 + 1.3335904899258573E+01 a 27 0 2 1 2 + 4.6255499643767228E-01 a 28 0 2 1 3 + -6.7078706876642924E+00 a 29 0 2 1 4 + 2.4808486593816967E+00 a 30 0 2 1 5 + -1.3231405174642035E+00 a 31 0 2 1 6 + 1.1716856718581722E+01 a 32 0 2 1 7 + 1.5129822687198573E+01 a 33 0 2 1 8 + 6.6989280434779825E+00 a 34 0 2 1 9 + -3.1127122930086033E+00 a 35 0 2 1 10 + 6.9414622902724279E+00 a 36 0 2 1 11 + -5.4369812187259647E+00 a 37 0 2 1 12 + -5.1773418231846122E+00 a 38 0 2 1 13 + 8.0538759926564634E+00 a 39 0 2 1 14 + -5.6534344232023273E+00 a 40 0 2 1 15 + 7.4446613334527463E+00 a 41 0 2 1 16 + -1.0419412021377207E+01 a 42 0 2 1 17 + -8.6559125599632381E-01 a 43 0 2 1 18 + 1.5946757776833946E+01 a 44 0 2 1 19 + 1.0637546713830215E+01 a 45 0 2 1 20 + -8.7037032843382498E+00 a 46 0 2 1 21 + 1.2016307956496059E+01 a 47 0 2 1 22 + 1.1310209487587329E+01 a 48 0 2 1 23 + 3.9248806911907375E+00 a 49 0 2 1 24 + -1.1525909263807659E+00 a 50 0 2 1 25 + -1.4043010138289510E+01 a 51 0 3 1 1 + 4.9560188951226429E+00 a 52 0 3 1 2 + 1.2001733949404674E+01 a 53 0 3 1 3 + -1.3321122206076303E+01 a 54 0 3 1 4 + 9.6192697620583676E+00 a 55 0 3 1 5 + -8.5862295355314426E+00 a 56 0 3 1 6 + -4.6462261548486833E-01 a 57 0 3 1 7 + 7.5993149212596496E+00 a 58 0 3 1 8 + 1.0939414337060598E+00 a 59 0 3 1 9 + 1.7307802074097693E+00 a 60 0 3 1 10 + 7.9900916388897718E+00 a 61 0 3 1 11 + 1.7392492969482403E+00 a 62 0 3 1 12 + -1.7239557823928462E+00 a 63 0 3 1 13 + -1.4171448455172865E+01 a 64 0 3 1 14 + -9.2001780590205868E+00 a 65 0 3 1 15 + -3.8456832196658510E+00 a 66 0 3 1 16 + -7.4746968299509842E+00 a 67 0 3 1 17 + 8.7163425378162565E+00 a 68 0 3 1 18 + 3.7785535002701649E+00 a 69 0 3 1 19 + 1.1845277201652875E+01 a 70 0 3 1 20 + -1.4935570087943615E+01 a 71 0 3 1 21 + 6.2443523442987052E+00 a 72 0 3 1 22 + 1.4760379226481685E+01 a 73 0 3 1 23 + 5.0666614202822258E+00 a 74 0 3 1 24 + -3.1165070170126830E-01 a 75 0 3 1 25 + 2.3027856968815730E+01 a 76 0 4 1 1 + -1.7345627010673837E+01 a 77 0 4 1 2 + -5.9001470695993830E-01 a 78 0 4 1 3 + 8.8910037056970133E+00 a 79 0 4 1 4 + 2.6982040426164033E+00 a 80 0 4 1 5 + 3.4108113080673452E+00 a 81 0 4 1 6 + -4.7356217178132409E+00 a 82 0 4 1 7 + -2.4629107054269742E+01 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1 20 2 25 + 2.3936924207890815E+00 a 1201 1 21 2 1 + 1.2905975965703749E+00 a 1202 1 21 2 2 + 5.1346724833356152E+00 a 1203 1 21 2 3 + 1.9899328443038875E+00 a 1204 1 21 2 4 + 4.7631964180690417E-01 a 1205 1 21 2 5 + -2.1097856585495185E+00 a 1206 1 21 2 6 + -1.3161126247198890E-01 a 1207 1 21 2 7 + 9.1271466958783110E-01 a 1208 1 21 2 8 + -3.9386905476224719E-02 a 1209 1 21 2 9 + -7.7238233929934119E-01 a 1210 1 21 2 10 + -7.7344508993805217E-01 a 1211 1 21 2 11 + 3.0765101055538058E-01 a 1212 1 21 2 12 + -8.4051937062459170E-01 a 1213 1 21 2 13 + 7.7947421143623996E-01 a 1214 1 21 2 14 + 3.0504553404028392E+00 a 1215 1 21 2 15 + 5.4200741898690130E-01 a 1216 1 21 2 16 + 3.5163469444803148E+00 a 1217 1 21 2 17 + 4.1124248752945081E-01 a 1218 1 21 2 18 + 5.2433434086308728E-01 a 1219 1 21 2 19 + -5.6980619767238416E-01 a 1220 1 21 2 20 + 1.5488788225375696E-01 a 1221 1 21 2 21 + 6.0846224623609935E-01 a 1222 1 21 2 22 + -2.0403977746172730E-01 a 1223 1 21 2 23 + 5.2007375390766920E-02 a 1224 1 21 2 24 + 3.2548288685437449E-01 a 1225 1 21 2 25 + -6.0691112441187321E-02 a 1226 1 22 2 1 + -1.3438394039856305E+00 a 1227 1 22 2 2 + -3.0554068780755763E+00 a 1228 1 22 2 3 + -9.3350332479553266E-01 a 1229 1 22 2 4 + -1.1317372990647510E+00 a 1230 1 22 2 5 + -6.3864765181478966E-01 a 1231 1 22 2 6 + 1.0255868354770057E+00 a 1232 1 22 2 7 + 9.2602775842907559E-01 a 1233 1 22 2 8 + 1.8654011891264644E-01 a 1234 1 22 2 9 + 4.9168308041269378E-02 a 1235 1 22 2 10 + 2.6042825720852676E+00 a 1236 1 22 2 11 + -1.3228884650363555E+00 a 1237 1 22 2 12 + 1.7122932839264946E-02 a 1238 1 22 2 13 + 1.1399472874377986E-01 a 1239 1 22 2 14 + -2.1769787496624704E+00 a 1240 1 22 2 15 + -1.8731325667408645E+00 a 1241 1 22 2 16 + 8.3445162934361172E-01 a 1242 1 22 2 17 + -1.7750186771966261E+00 a 1243 1 22 2 18 + -3.2384123839012058E-01 a 1244 1 22 2 19 + -3.4100954789451528E-02 a 1245 1 22 2 20 + -6.5371239973117190E-01 a 1246 1 22 2 21 + -1.5616935141743200E+00 a 1247 1 22 2 22 + 7.9261874032949842E-01 a 1248 1 22 2 23 + 7.7471748571143217E-01 a 1249 1 22 2 24 + -3.6700580424220095E+00 a 1250 1 22 2 25 + -6.6292940247415488E-01 a 1251 1 23 2 1 + -1.7688288453071983E+00 a 1252 1 23 2 2 + 1.0709873792335427E+00 a 1253 1 23 2 3 + -8.4452298264080927E-01 a 1254 1 23 2 4 + -2.9242818221779858E+00 a 1255 1 23 2 5 + -7.4814912618519636E-01 a 1256 1 23 2 6 + 4.1781448863170562E-02 a 1257 1 23 2 7 + -4.9053440666514619E-01 a 1258 1 23 2 8 + 1.0116254348159359E+00 a 1259 1 23 2 9 + 1.6615719755836655E-01 a 1260 1 23 2 10 + -8.7082527521043751E-01 a 1261 1 23 2 11 + 8.4222640722412978E-01 a 1262 1 23 2 12 + 6.9066792996994419E-01 a 1263 1 23 2 13 + 8.1017588335182877E-01 a 1264 1 23 2 14 + -1.1793966168474446E-01 a 1265 1 23 2 15 + -5.1994830199946473E-01 a 1266 1 23 2 16 + -1.5273776664813363E+00 a 1267 1 23 2 17 + 1.2978328024228669E+00 a 1268 1 23 2 18 + 7.4435858068278438E-01 a 1269 1 23 2 19 + -1.3361319660143698E+00 a 1270 1 23 2 20 + 1.2026973635776166E+00 a 1271 1 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-9.0210996270648658E-01 a 1295 1 24 2 20 + 7.4924632623548693E-01 a 1296 1 24 2 21 + 1.4151614664335512E+00 a 1297 1 24 2 22 + -7.1468811313951042E-01 a 1298 1 24 2 23 + -5.3679830282915952E-01 a 1299 1 24 2 24 + 7.4293163777391613E-01 a 1300 1 24 2 25 + 1.0962994947880480E+00 a 1301 1 25 2 1 + -8.7965109695229970E-01 a 1302 1 25 2 2 + -5.4213222980006681E-01 a 1303 1 25 2 3 + 1.8902438499951280E+00 a 1304 1 25 2 4 + 4.4279253089254595E+00 a 1305 1 25 2 5 + -2.2122861018130749E-01 a 1306 1 25 2 6 + 6.2690200821728514E-01 a 1307 1 25 2 7 + -2.4734060228660937E+00 a 1308 1 25 2 8 + 1.6636912456911372E+00 a 1309 1 25 2 9 + 1.3403710915850070E-01 a 1310 1 25 2 10 + 7.6469551153396720E-01 a 1311 1 25 2 11 + -1.5491076117700808E-01 a 1312 1 25 2 12 + -5.7500647423358742E-01 a 1313 1 25 2 13 + -1.7436016460445292E+00 a 1314 1 25 2 14 + -6.1164127473648244E-01 a 1315 1 25 2 15 + -4.3780860817859030E-01 a 1316 1 25 2 16 + 2.0004604354248920E+00 a 1317 1 25 2 17 + -5.1282933567629529E-01 a 1318 1 25 2 18 + 1.2722151837673510E+00 a 1319 1 25 2 19 + -9.0551116126206321E-01 a 1320 1 25 2 20 + -9.6844723687488574E-02 a 1321 1 25 2 21 + 1.1618531136139740E+00 a 1322 1 25 2 22 + -4.6278553390850768E-01 a 1323 1 25 2 23 + 2.7993154427262545E-01 a 1324 1 25 2 24 + 4.4767278772187175E-01 a 1325 1 25 2 25 + -1.4159422832854414E+01 b 1326 2 1 + 1.4152745480296240E+01 b 1327 2 2 + 5.4740784553565787E+00 b 1328 2 3 + -4.9312821912357769E+00 b 1329 2 4 + -4.0170781177230772E+00 b 1330 2 5 + 3.6746323864206771E+00 b 1331 2 6 + 3.6449318969853852E+00 b 1332 2 7 + 1.5103873054621848E+00 b 1333 2 8 + 1.0362249207038802E+01 b 1334 2 9 + -2.3377197982888949E+00 b 1335 2 10 + -1.3116210913355305E+01 b 1336 2 11 + -3.6405005600927955E+00 b 1337 2 12 + 1.9167447063405510E-01 b 1338 2 13 + -2.0914928455218673E+00 b 1339 2 14 + 1.9241285603149176E+01 b 1340 2 15 + -7.0527249679742523E+00 b 1341 2 16 + 9.2785975843616448E+00 b 1342 2 17 + 8.0999848021436041E+00 b 1343 2 18 + -5.9359271926067683E+00 b 1344 2 19 + -8.5918600992322052E+00 b 1345 2 20 + 6.2370305393776873E+00 b 1346 2 21 + -7.5144929793510373E+00 b 1347 2 22 + -3.1336423204662802E+00 b 1348 2 23 + -5.1816928668918152E+00 b 1349 2 24 + -7.1548050529694125E+00 b 1350 2 25 + 2.0129544785780356E+00 a 1351 2 1 3 1 + -2.3067759309375946E+00 a 1352 2 2 3 1 + -4.2371754744998358E-01 a 1353 2 3 3 1 + 1.8459381737691276E+00 a 1354 2 4 3 1 + 5.0012218682284997E-02 a 1355 2 5 3 1 + -1.2609110434460655E+00 a 1356 2 6 3 1 + 1.3580778712958776E+00 a 1357 2 7 3 1 + 1.6281267536179775E+00 a 1358 2 8 3 1 + 6.6227103698299228E-01 a 1359 2 9 3 1 + 9.4248181855101105E+00 a 1360 2 10 3 1 + -6.2036624276140717E-01 a 1361 2 11 3 1 + 1.7891675756518413E+00 a 1362 2 12 3 1 + -2.8177323135120576E+00 a 1363 2 13 3 1 + 1.4554014565444664E+00 a 1364 2 14 3 1 + 1.4157225685915438E+00 a 1365 2 15 3 1 + -5.5453654017495746E-01 a 1366 2 16 3 1 + -3.1116756603682239E-01 a 1367 2 17 3 1 + -4.3010578488980361E-01 a 1368 2 18 3 1 + -6.7496986789315039E-01 a 1369 2 19 3 1 + 8.4055357859263091E-01 a 1370 2 20 3 1 + -1.5138345024815907E+00 a 1371 2 21 3 1 + -1.8429323116157763E+00 a 1372 2 22 3 1 + -1.3943055406282914E+00 a 1373 2 23 3 1 + -3.0972907339556839E+00 a 1374 2 24 3 1 + -4.7728668336776164E-01 a 1375 2 25 3 1 + 7.5345836198461500E+00 b 1376 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/weights.008.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/weights.008.data new file mode 100644 index 000000000..cc81cc4a4 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-4/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -1.2257274614949949E+01 a 1 0 1 1 1 + 6.6396269618746526E+00 a 2 0 1 1 2 + 9.3911773030455965E+00 a 3 0 1 1 3 + 4.5455500026545756E+00 a 4 0 1 1 4 + -1.7511808228387686E+01 a 5 0 1 1 5 + -1.4122284649648442E+01 a 6 0 1 1 6 + -3.6301496962067503E-01 a 7 0 1 1 7 + -1.8336679859401602E+01 a 8 0 1 1 8 + -2.9141225955849158E+01 a 9 0 1 1 9 + -5.0107511323897986E+00 a 10 0 1 1 10 + -2.3724865770927503E+00 a 11 0 1 1 11 + 1.8071834721248874E+00 a 12 0 1 1 12 + 6.6609545263313397E+00 a 13 0 1 1 13 + 5.0752967244056331E+00 a 14 0 1 1 14 + -1.7055429239589197E+00 a 15 0 1 1 15 + 7.2913621614878799E-01 a 16 0 1 1 16 + -5.1107069694876657E+00 a 17 0 1 1 17 + -4.9015656998203152E+00 a 18 0 1 1 18 + 9.5362684189314653E+00 a 19 0 1 1 19 + -1.1958941997950449E+01 a 20 0 1 1 20 + 5.0268036660442457E+00 a 21 0 1 1 21 + -1.6093747013532644E+00 a 22 0 1 1 22 + 1.6268864823345379E+00 a 23 0 1 1 23 + 8.2628836387972200E+00 a 24 0 1 1 24 + -1.4752740704405087E+00 a 25 0 1 1 25 + 1.0773346615451260E+01 a 26 0 2 1 1 + -1.0054378030669117E+01 a 27 0 2 1 2 + -3.3282357737514253E+01 a 28 0 2 1 3 + -8.3813917791049128E+00 a 29 0 2 1 4 + 9.2512028418440035E+00 a 30 0 2 1 5 + 5.6805865407337519E+00 a 31 0 2 1 6 + -3.4960399964011066E+00 a 32 0 2 1 7 + -3.2440211440629141E+00 a 33 0 2 1 8 + 1.2501312949769986E+01 a 34 0 2 1 9 + 8.1856619192193492E+00 a 35 0 2 1 10 + 2.2421127234221036E+01 a 36 0 2 1 11 + -2.2068616019157505E+00 a 37 0 2 1 12 + 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a 63 0 3 1 13 + 1.3873248074566136E+00 a 64 0 3 1 14 + -1.2720131442905334E+00 a 65 0 3 1 15 + -5.1837120410919058E+00 a 66 0 3 1 16 + 9.0193481244526676E+00 a 67 0 3 1 17 + 9.3200336644565294E+00 a 68 0 3 1 18 + -1.4798639410447649E+01 a 69 0 3 1 19 + 1.0190650645561787E+01 a 70 0 3 1 20 + -3.6141664746325020E-03 a 71 0 3 1 21 + -3.7292360450284074E+00 a 72 0 3 1 22 + 8.6114162453388179E+00 a 73 0 3 1 23 + -1.2021174499081583E+01 a 74 0 3 1 24 + 3.4404799747585018E+00 a 75 0 3 1 25 + -5.4823243555551118E+00 a 76 0 4 1 1 + 2.4282510801010410E+01 a 77 0 4 1 2 + 4.6002885400742919E+01 a 78 0 4 1 3 + 1.3480672047999894E+01 a 79 0 4 1 4 + 1.1575632156431884E-01 a 80 0 4 1 5 + -7.0175102352247825E+00 a 81 0 4 1 6 + 1.2184355840814222E+01 a 82 0 4 1 7 + 1.3287145050533951E+01 a 83 0 4 1 8 + 3.3013151854937575E+00 a 84 0 4 1 9 + -4.7704979119585671E+00 a 85 0 4 1 10 + -2.7626288968359155E+01 a 86 0 4 1 11 + 7.8350315044083390E+00 a 87 0 4 1 12 + 6.3924474451207098E+00 a 88 0 4 1 13 + 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-1.3938567808589614E-01 a 1205 1 18 2 5 + 5.2491553419167314E+00 a 1206 1 18 2 6 + 2.3330153483788818E+00 a 1207 1 18 2 7 + -8.1674368504099626E-01 a 1208 1 18 2 8 + -1.7916867575244857E+00 a 1209 1 18 2 9 + -2.6639787641717487E+00 a 1210 1 18 2 10 + 7.5367495357806591E-01 a 1211 1 18 2 11 + -1.2138757395236364E+00 a 1212 1 18 2 12 + 2.0918236340307796E+00 a 1213 1 18 2 13 + -1.1363783332191646E+00 a 1214 1 18 2 14 + 5.5329259334382748E+00 a 1215 1 18 2 15 + -5.9396632212659106E-01 a 1216 1 18 2 16 + -1.0635451260201505E+00 a 1217 1 18 2 17 + 1.3892703157107376E+00 a 1218 1 18 2 18 + 3.8213841044992276E+00 a 1219 1 18 2 19 + -1.6203950899459889E+00 a 1220 1 18 2 20 + -6.7791074292024389E-01 a 1221 1 18 2 21 + -1.2238436712803729E+00 a 1222 1 18 2 22 + -8.5854132207962330E-01 a 1223 1 18 2 23 + 6.9244380200188904E-01 a 1224 1 18 2 24 + 8.8657051120492936E-01 a 1225 1 18 2 25 + -1.4925198398734110E+00 a 1226 1 19 2 1 + -1.6218213718543062E-01 a 1227 1 19 2 2 + 7.5295710198664001E-01 a 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1275 1 20 2 25 + 3.8946260804537752E-01 a 1276 1 21 2 1 + 1.4625583587747029E+00 a 1277 1 21 2 2 + 4.6154301628845978E-01 a 1278 1 21 2 3 + -1.5383127038841357E-01 a 1279 1 21 2 4 + -5.4736533225225995E-02 a 1280 1 21 2 5 + -8.6384777222050527E-02 a 1281 1 21 2 6 + 1.7725303978540186E+00 a 1282 1 21 2 7 + 3.5736660583847751E-01 a 1283 1 21 2 8 + -3.7622539433377905E-01 a 1284 1 21 2 9 + -7.6679579235007971E+00 a 1285 1 21 2 10 + -7.5420365080556451E-01 a 1286 1 21 2 11 + -1.8723716720032746E+00 a 1287 1 21 2 12 + 1.4184157374570028E+00 a 1288 1 21 2 13 + 9.4562783297803280E-02 a 1289 1 21 2 14 + 2.4354394375363460E+00 a 1290 1 21 2 15 + -1.4226561903920060E-01 a 1291 1 21 2 16 + -9.9456040386302524E-01 a 1292 1 21 2 17 + 3.0551861069458397E+00 a 1293 1 21 2 18 + 8.7654790879962433E-02 a 1294 1 21 2 19 + -1.1882596234280216E+00 a 1295 1 21 2 20 + 5.2863465346099381E-01 a 1296 1 21 2 21 + -2.8932488596577128E+00 a 1297 1 21 2 22 + -6.1421875884649857E-01 a 1298 1 21 2 23 + -4.7659220458179125E-01 a 1299 1 21 2 24 + -1.3032193274083319E+00 a 1300 1 21 2 25 + 5.6584155745295661E-01 a 1301 1 22 2 1 + 3.2659077000063768E+00 a 1302 1 22 2 2 + -5.6419508558677028E-03 a 1303 1 22 2 3 + -6.8720531444171895E+00 a 1304 1 22 2 4 + 8.2650097528974165E+00 a 1305 1 22 2 5 + -3.1954172481966965E+00 a 1306 1 22 2 6 + -2.3799876276323226E-01 a 1307 1 22 2 7 + -1.7830194670587802E+00 a 1308 1 22 2 8 + 6.5468206505806252E+00 a 1309 1 22 2 9 + -2.6867080626570394E+00 a 1310 1 22 2 10 + 3.3987994026180051E+00 a 1311 1 22 2 11 + -1.2588147407087879E+01 a 1312 1 22 2 12 + 1.2695285575310091E+00 a 1313 1 22 2 13 + -1.1337161650716427E+00 a 1314 1 22 2 14 + 3.1821587995193785E+00 a 1315 1 22 2 15 + -1.1329609163688414E+00 a 1316 1 22 2 16 + -1.7204484232089876E-01 a 1317 1 22 2 17 + -2.3976476254668930E-01 a 1318 1 22 2 18 + 3.1263670963034835E+00 a 1319 1 22 2 19 + 3.1319339953997316E-01 a 1320 1 22 2 20 + 4.1106088378997585E+00 a 1321 1 22 2 21 + -3.2218777541927213E+00 a 1322 1 22 2 22 + 4.6613063918084583E+00 a 1323 1 22 2 23 + -4.8241789628549299E+00 a 1324 1 22 2 24 + 4.5835636540851937E-01 a 1325 1 22 2 25 + 2.1767318060194225E+00 a 1326 1 23 2 1 + 4.5016560215951090E-01 a 1327 1 23 2 2 + 2.6692304838382266E+00 a 1328 1 23 2 3 + -4.9206026477532860E-01 a 1329 1 23 2 4 + 2.2725626893777542E+00 a 1330 1 23 2 5 + -2.7858361415758592E+00 a 1331 1 23 2 6 + -1.9735511976692126E+00 a 1332 1 23 2 7 + 8.3264338213169820E-01 a 1333 1 23 2 8 + -4.6637781315554498E+00 a 1334 1 23 2 9 + 2.6970473277764534E-01 a 1335 1 23 2 10 + -2.1985157171876888E+00 a 1336 1 23 2 11 + -6.4331117956880357E+00 a 1337 1 23 2 12 + 7.9250648453536049E-02 a 1338 1 23 2 13 + -1.0636077410618734E+00 a 1339 1 23 2 14 + 3.5219466494191836E+00 a 1340 1 23 2 15 + 1.5226810011355361E+00 a 1341 1 23 2 16 + -1.0876890059523214E+00 a 1342 1 23 2 17 + 2.3580813791980484E+00 a 1343 1 23 2 18 + -1.5778577148930486E+01 a 1344 1 23 2 19 + 4.3112573541357946E-01 a 1345 1 23 2 20 + -1.0881228047299283E+00 a 1346 1 23 2 21 + -2.4652033463349268E+00 a 1347 1 23 2 22 + -1.3697153071323565E+00 a 1348 1 23 2 23 + 7.2568448298397883E-02 a 1349 1 23 2 24 + -1.1741954404366197E+00 a 1350 1 23 2 25 + 1.0135685748221152E-01 a 1351 1 24 2 1 + 6.0301120158104105E-01 a 1352 1 24 2 2 + -1.1001245698331212E+00 a 1353 1 24 2 3 + -2.1184950713662674E+00 a 1354 1 24 2 4 + 9.2265568867797465E-01 a 1355 1 24 2 5 + 5.0731786897281230E+00 a 1356 1 24 2 6 + -1.4378827391736390E-01 a 1357 1 24 2 7 + 4.3572249414619052E-01 a 1358 1 24 2 8 + 2.8440999491772345E+00 a 1359 1 24 2 9 + 6.1942536104297918E+00 a 1360 1 24 2 10 + 1.1184725842146592E-01 a 1361 1 24 2 11 + -1.0585796715276643E+00 a 1362 1 24 2 12 + 5.1313992149892151E-01 a 1363 1 24 2 13 + -4.6841405783216944E-01 a 1364 1 24 2 14 + 3.2807674378501592E+00 a 1365 1 24 2 15 + 7.8497937785804994E-03 a 1366 1 24 2 16 + 1.5877167610864744E+00 a 1367 1 24 2 17 + -2.2636636594486697E+00 a 1368 1 24 2 18 + 4.0964636103872270E+00 a 1369 1 24 2 19 + 1.5443609937081013E+00 a 1370 1 24 2 20 + -3.4888327444408340E-01 a 1371 1 24 2 21 + -2.0853284187334622E+00 a 1372 1 24 2 22 + 6.0985390029869813E-01 a 1373 1 24 2 23 + -2.1772210494070676E-01 a 1374 1 24 2 24 + -3.8230579623870709E-01 a 1375 1 24 2 25 + -1.5398732756666129E+00 a 1376 1 25 2 1 + 5.7841349336457626E-01 a 1377 1 25 2 2 + 6.5009685861774591E-01 a 1378 1 25 2 3 + -3.3662804384297473E-01 a 1379 1 25 2 4 + -7.6758958274441713E-01 a 1380 1 25 2 5 + 1.5755822863895044E+00 a 1381 1 25 2 6 + -5.6543142307549532E-01 a 1382 1 25 2 7 + -1.2074894984225566E+00 a 1383 1 25 2 8 + -1.1287104657082434E+00 a 1384 1 25 2 9 + -5.5441439934879799E+00 a 1385 1 25 2 10 + -9.1575385131110243E-01 a 1386 1 25 2 11 + -4.1126658725965221E-01 a 1387 1 25 2 12 + -7.8241734267070173E-01 a 1388 1 25 2 13 + -9.3556050600989999E-03 a 1389 1 25 2 14 + -1.1121142475434236E+00 a 1390 1 25 2 15 + -1.8095512637451713E-01 a 1391 1 25 2 16 + 8.0959760494591637E-01 a 1392 1 25 2 17 + 1.0550157593528544E+00 a 1393 1 25 2 18 + -2.4265244821991339E-01 a 1394 1 25 2 19 + 1.5693715255332967E+00 a 1395 1 25 2 20 + 6.5286093956493096E-01 a 1396 1 25 2 21 + -1.0600990528694398E+00 a 1397 1 25 2 22 + -2.2601061969709298E-02 a 1398 1 25 2 23 + -7.2660650614734723E-01 a 1399 1 25 2 24 + -1.5433383157964646E+00 a 1400 1 25 2 25 + 1.0507741878921566E+01 b 1401 2 1 + 4.8591029658888019E+00 b 1402 2 2 + -2.7841305761710524E+00 b 1403 2 3 + 1.5637338243645411E+00 b 1404 2 4 + 7.0577558585622118E+00 b 1405 2 5 + 3.9206340895413545E+00 b 1406 2 6 + 6.9531644507431158E+00 b 1407 2 7 + -1.5213632968664726E-02 b 1408 2 8 + -7.4210669692275438E-02 b 1409 2 9 + -1.5351228240423465E+00 b 1410 2 10 + -3.1918650864102895E+00 b 1411 2 11 + 1.9616741705265703E+00 b 1412 2 12 + -1.1138557498241857E+00 b 1413 2 13 + 7.4550156569028987E+00 b 1414 2 14 + -3.1324058298499635E-01 b 1415 2 15 + 3.5620237687032437E+00 b 1416 2 16 + 3.2815890535395803E-01 b 1417 2 17 + 6.0675951192234057E-01 b 1418 2 18 + -2.5561959547126595E+01 b 1419 2 19 + 2.0172795741627310E+00 b 1420 2 20 + 3.1033460629468306E+00 b 1421 2 21 + 9.5696128243167677E-01 b 1422 2 22 + -1.5587851124219840E+00 b 1423 2 23 + 4.0799277616674248E+00 b 1424 2 24 + 9.6145720262619587E+00 b 1425 2 25 + 9.4213384902820807E-01 a 1426 2 1 3 1 + 1.9338799400556128E+00 a 1427 2 2 3 1 + 2.3329492387149382E+00 a 1428 2 3 3 1 + 1.0745727758789856E+00 a 1429 2 4 3 1 + 1.7631070166346863E+00 a 1430 2 5 3 1 + 7.4061804472601995E+00 a 1431 2 6 3 1 + 8.2771563222838007E-01 a 1432 2 7 3 1 + 1.0298694254798346E+00 a 1433 2 8 3 1 + -1.1178664021834044E+00 a 1434 2 9 3 1 + -6.8069854488158228E+00 a 1435 2 10 3 1 + -2.4797335823443571E+00 a 1436 2 11 3 1 + 9.0313791591720827E-01 a 1437 2 12 3 1 + 1.7743397874163778E+00 a 1438 2 13 3 1 + -2.7383792076183289E+00 a 1439 2 14 3 1 + 3.1812137432444827E-02 a 1440 2 15 3 1 + -2.5486545159081220E+00 a 1441 2 16 3 1 + -6.7244435781283651E-01 a 1442 2 17 3 1 + -1.1474629583514764E+00 a 1443 2 18 3 1 + -4.9893630377414011E-01 a 1444 2 19 3 1 + 2.3876234015447220E+00 a 1445 2 20 3 1 + 1.2905847297095652E+00 a 1446 2 21 3 1 + 6.2353569272028873E+00 a 1447 2 22 3 1 + -3.7433057697902847E+00 a 1448 2 23 3 1 + 2.7268896100558799E+00 a 1449 2 24 3 1 + -2.3742852835735562E+00 a 1450 2 25 3 1 + 3.7672918100097195E+00 b 1451 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/input.nn new file mode 100644 index 000000000..85000d6cd --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 8 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/weights.001.data new file mode 100644 index 000000000..4fcf3487c --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 4.9726415593751199E+00 a 1 0 1 1 1 + -9.2729644212862450E+00 a 2 0 1 1 2 + -1.3158907918332433E+01 a 3 0 1 1 3 + -1.4250428535537396E+00 a 4 0 1 1 4 + -6.7218142624626092E+00 a 5 0 1 1 5 + 1.1960594225946396E+01 a 6 0 1 1 6 + -2.3049695742979099E+00 a 7 0 1 1 7 + 7.4735589634570205E+00 a 8 0 1 1 8 + 5.1581252493871386E+00 a 9 0 1 1 9 + 4.1294190021240746E+00 a 10 0 1 1 10 + 6.9205686773021267E+00 a 11 0 1 1 11 + -2.4740248003671796E+00 a 12 0 1 1 12 + 5.2917229005789990E+00 a 13 0 1 1 13 + -4.7168553415729635E+00 a 14 0 1 1 14 + -1.4500234519754565E+01 a 15 0 1 1 15 + -1.8786145277686380E+01 a 16 0 1 1 16 + 8.0195716564543158E+00 a 17 0 1 1 17 + 1.3091342172653670E+01 a 18 0 1 1 18 + 1.1413852355750036E+00 a 19 0 1 1 19 + 3.6351409713681750E+00 a 20 0 1 1 20 + 5.9092260891927340E-01 a 21 0 1 1 21 + -1.0059540239536659E+01 a 22 0 1 1 22 + -1.3274699007785062E+00 a 23 0 1 1 23 + -9.8113391666275813E+00 a 24 0 1 1 24 + 9.8875766549245689E+00 a 25 0 1 1 25 + 3.4814717192467888E+00 a 26 0 2 1 1 + 9.9394554745702379E+00 a 27 0 2 1 2 + 1.6111168527865857E+01 a 28 0 2 1 3 + -1.4132716420272901E+01 a 29 0 2 1 4 + 1.1510382161764817E+01 a 30 0 2 1 5 + -1.3686455185535024E+01 a 31 0 2 1 6 + -1.4407144686179040E+01 a 32 0 2 1 7 + 5.4884778965987735E+00 a 33 0 2 1 8 + -1.4822612451781238E+01 a 34 0 2 1 9 + -1.2263883222598741E+01 a 35 0 2 1 10 + -1.4163669143484718E+01 a 36 0 2 1 11 + -3.5436351280179976E+00 a 37 0 2 1 12 + -3.4903054394157840E-01 a 38 0 2 1 13 + 1.0818698668887696E+00 a 39 0 2 1 14 + 1.9518429061338104E+01 a 40 0 2 1 15 + 3.1598252506070100E+01 a 41 0 2 1 16 + -3.3516884432564420E-01 a 42 0 2 1 17 + 2.9957917738963609E+00 a 43 0 2 1 18 + -2.0350522063669541E+00 a 44 0 2 1 19 + -8.2696025214123559E+00 a 45 0 2 1 20 + 3.4695612759913930E-01 a 46 0 2 1 21 + 7.4231284892961238E+00 a 47 0 2 1 22 + 4.2751778150184556E+00 a 48 0 2 1 23 + 1.3638410805733798E+01 a 49 0 2 1 24 + -2.0841472561956390E+01 a 50 0 2 1 25 + -4.1570629238331307E+00 a 51 0 3 1 1 + 1.5591732344969106E+01 a 52 0 3 1 2 + 1.8990853240862727E+01 a 53 0 3 1 3 + 1.3826112751756995E+01 a 54 0 3 1 4 + 1.3592830957757528E+01 a 55 0 3 1 5 + -1.0765148393378480E+01 a 56 0 3 1 6 + 1.5952183928830492E+00 a 57 0 3 1 7 + -2.1115018339983607E+01 a 58 0 3 1 8 + -5.4358107289072741E+00 a 59 0 3 1 9 + -2.4507038473945064E+00 a 60 0 3 1 10 + -1.3931681996250735E+01 a 61 0 3 1 11 + 9.0688657119522205E+00 a 62 0 3 1 12 + -9.7477750678647777E+00 a 63 0 3 1 13 + 8.7026289840995776E+00 a 64 0 3 1 14 + 1.4551601266124528E+01 a 65 0 3 1 15 + 1.8057150486575090E+01 a 66 0 3 1 16 + -1.4900100698685485E+01 a 67 0 3 1 17 + -2.0800818103592956E+01 a 68 0 3 1 18 + -3.9749587395703170E+00 a 69 0 3 1 19 + -3.6751187361093516E+00 a 70 0 3 1 20 + 4.4517373390191457E+00 a 71 0 3 1 21 + 1.0038233271984035E+01 a 72 0 3 1 22 + 3.8316274275106346E+00 a 73 0 3 1 23 + 7.1905480335223162E+00 a 74 0 3 1 24 + -9.1234458058159777E+00 a 75 0 3 1 25 + -1.0486944533238926E+01 a 76 0 4 1 1 + -2.5321566948705282E+01 a 77 0 4 1 2 + -3.0174572478060760E+01 a 78 0 4 1 3 + 1.5479095433607714E+01 a 79 0 4 1 4 + 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-1.7772190864359581E+00 a 1220 1 21 2 20 + 1.6066670065659236E+00 a 1221 1 21 2 21 + 2.9591114077827160E-02 a 1222 1 21 2 22 + -6.1017472300802245E-01 a 1223 1 21 2 23 + -1.3598907343240065E+00 a 1224 1 21 2 24 + -9.5549154788295443E-01 a 1225 1 21 2 25 + 2.7084849887482711E+00 a 1226 1 22 2 1 + 1.2673970764303961E+00 a 1227 1 22 2 2 + -6.8698694722014164E-01 a 1228 1 22 2 3 + 2.1280247820378403E-01 a 1229 1 22 2 4 + 9.3831850049155296E-01 a 1230 1 22 2 5 + -6.3583046124589893E-01 a 1231 1 22 2 6 + 1.0066319581399421E+00 a 1232 1 22 2 7 + 3.1052821114445561E-01 a 1233 1 22 2 8 + 7.1157606967139142E-01 a 1234 1 22 2 9 + -2.9452144408636910E-01 a 1235 1 22 2 10 + -1.8828268724981867E-01 a 1236 1 22 2 11 + -4.2278384764914240E-01 a 1237 1 22 2 12 + 1.3113652459672931E+00 a 1238 1 22 2 13 + 2.6536928937207631E+00 a 1239 1 22 2 14 + -1.7862006391393875E-01 a 1240 1 22 2 15 + -3.4331755159634714E-01 a 1241 1 22 2 16 + 1.6278864953712173E+00 a 1242 1 22 2 17 + -5.8866119133331585E-01 a 1243 1 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a 1267 1 23 2 17 + 4.8196322183237772E+00 a 1268 1 23 2 18 + 1.0564315219718861E+00 a 1269 1 23 2 19 + -2.3236880485847573E+00 a 1270 1 23 2 20 + 1.5513024618019520E+00 a 1271 1 23 2 21 + 5.2882498478949092E-01 a 1272 1 23 2 22 + -7.0388668167647606E-01 a 1273 1 23 2 23 + -6.2754374900315291E-01 a 1274 1 23 2 24 + 2.6527616553907115E-02 a 1275 1 23 2 25 + 4.4218031700324162E-01 a 1276 1 24 2 1 + -1.2519864169278805E+00 a 1277 1 24 2 2 + 1.9775231519731298E-01 a 1278 1 24 2 3 + -6.1034656233830831E-01 a 1279 1 24 2 4 + 2.3991358905101526E-01 a 1280 1 24 2 5 + 3.8087602817349953E-01 a 1281 1 24 2 6 + -7.7937999516075362E-01 a 1282 1 24 2 7 + 5.0673459741208038E-01 a 1283 1 24 2 8 + -9.7829514967671893E-01 a 1284 1 24 2 9 + -2.4867106578718730E+00 a 1285 1 24 2 10 + -1.7325251639707842E-01 a 1286 1 24 2 11 + -8.6764495952268639E-01 a 1287 1 24 2 12 + 1.1180888588901317E+00 a 1288 1 24 2 13 + -3.4632230915767530E+00 a 1289 1 24 2 14 + -1.4193281841875496E+00 a 1290 1 24 2 15 + 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2 14 + -4.5179984622844499E-01 a 1315 1 25 2 15 + -5.4546029351508030E-01 a 1316 1 25 2 16 + 2.8878368814800892E-01 a 1317 1 25 2 17 + -2.5802052514412268E+00 a 1318 1 25 2 18 + 2.4665996825542036E-01 a 1319 1 25 2 19 + 1.2466650158087147E+00 a 1320 1 25 2 20 + 1.0811430614990576E+00 a 1321 1 25 2 21 + -8.0810673813390033E-01 a 1322 1 25 2 22 + 1.3787865773719660E-01 a 1323 1 25 2 23 + 8.3954979442103939E-01 a 1324 1 25 2 24 + -6.8746789589746327E-01 a 1325 1 25 2 25 + -3.3093851246913388E+00 b 1326 2 1 + 1.1195308694637609E+01 b 1327 2 2 + -2.2096914965922902E+00 b 1328 2 3 + -1.5439133992037422E+00 b 1329 2 4 + -5.3996668189421182E-01 b 1330 2 5 + 1.3349918101194327E-01 b 1331 2 6 + 9.5794984213715946E+00 b 1332 2 7 + 1.4005578333243069E+00 b 1333 2 8 + -2.1418296968446473E+00 b 1334 2 9 + 1.1520287945595877E+00 b 1335 2 10 + -1.9621919753232966E-01 b 1336 2 11 + 4.5059091413972119E-01 b 1337 2 12 + 2.1969965380429596E-01 b 1338 2 13 + 5.1526131108119841E+00 b 1339 2 14 + 1.8181057164227485E+00 b 1340 2 15 + -1.8269124187075718E+00 b 1341 2 16 + 2.9603602196464751E-01 b 1342 2 17 + 3.7216873025948272E+00 b 1343 2 18 + -1.4489134096280127E+00 b 1344 2 19 + -4.8922360572807797E+00 b 1345 2 20 + 3.4059776153233718E+00 b 1346 2 21 + 1.6347583102927514E+00 b 1347 2 22 + -3.2508858179644680E+00 b 1348 2 23 + -4.9067883559114973E+00 b 1349 2 24 + 2.1203372936880682E+00 b 1350 2 25 + 1.4172717524494987E+00 a 1351 2 1 3 1 + -2.7249155925032720E+00 a 1352 2 2 3 1 + -1.0123615240499959E+00 a 1353 2 3 3 1 + -1.1760631755260100E+00 a 1354 2 4 3 1 + 1.4209851427954014E+00 a 1355 2 5 3 1 + 1.1673278392921148E+01 a 1356 2 6 3 1 + 4.4199459554587985E+00 a 1357 2 7 3 1 + 1.5614288384602721E+00 a 1358 2 8 3 1 + 1.4649527199412085E+00 a 1359 2 9 3 1 + -1.4465882332747697E+00 a 1360 2 10 3 1 + -7.0479415716282299E+00 a 1361 2 11 3 1 + -8.4383449354699014E-01 a 1362 2 12 3 1 + 1.8326526965277317E+00 a 1363 2 13 3 1 + 8.0899546281813672E-01 a 1364 2 14 3 1 + -8.7349500160955240E-01 a 1365 2 15 3 1 + 1.2098134821504190E+00 a 1366 2 16 3 1 + 1.2805778422771668E+00 a 1367 2 17 3 1 + 1.6682007716786604E-01 a 1368 2 18 3 1 + -1.9652839053833899E+00 a 1369 2 19 3 1 + -9.9173052069145828E-01 a 1370 2 20 3 1 + -1.0099458320313930E+00 a 1371 2 21 3 1 + 1.8049699194655913E+00 a 1372 2 22 3 1 + -5.3151883402205069E-01 a 1373 2 23 3 1 + -4.2525612996861106E+00 a 1374 2 24 3 1 + 8.7710950976620272E-01 a 1375 2 25 3 1 + 8.8305844623631007E+00 b 1376 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/weights.008.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/weights.008.data new file mode 100644 index 000000000..1690da3f9 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-5/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -6.1547280851079487E+00 a 1 0 1 1 1 + 5.9956436288775796E+00 a 2 0 1 1 2 + 2.9986223642652470E+00 a 3 0 1 1 3 + 1.7755637669734934E+01 a 4 0 1 1 4 + -8.0259659986592862E+00 a 5 0 1 1 5 + -6.0756257967256539E+00 a 6 0 1 1 6 + -1.8975423057289427E+00 a 7 0 1 1 7 + 2.5781376658161259E-01 a 8 0 1 1 8 + -2.7288290756295766E+00 a 9 0 1 1 9 + -1.1627895778759459E+01 a 10 0 1 1 10 + -7.1184495544068067E+00 a 11 0 1 1 11 + 1.2716096498177405E+01 a 12 0 1 1 12 + -4.1295262974358582E-01 a 13 0 1 1 13 + -1.1150864829573017E+01 a 14 0 1 1 14 + 8.1090527063217390E+00 a 15 0 1 1 15 + 4.4430379709889678E+00 a 16 0 1 1 16 + -7.5194127053105131E+00 a 17 0 1 1 17 + 4.4946568759513452E+00 a 18 0 1 1 18 + -8.5008400961538888E-01 a 19 0 1 1 19 + 1.4087696652516277E+00 a 20 0 1 1 20 + -4.1225635798126936E-01 a 21 0 1 1 21 + 9.3468553974565065E+00 a 22 0 1 1 22 + -5.5197276169047271E-01 a 23 0 1 1 23 + -1.1289107113886681E+00 a 24 0 1 1 24 + -5.5545720536214427E+00 a 25 0 1 1 25 + -6.2105029982232294E+00 a 26 0 2 1 1 + -2.4932886828751970E+00 a 27 0 2 1 2 + 7.9658829328085501E+00 a 28 0 2 1 3 + -3.5590404378528660E+01 a 29 0 2 1 4 + 1.2296678364985234E+00 a 30 0 2 1 5 + -9.2288245819710077E+00 a 31 0 2 1 6 + 9.5041141914607810E+00 a 32 0 2 1 7 + 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1 21 2 19 + -1.6692145391978441E-01 a 1295 1 21 2 20 + -7.1565600561000453E-01 a 1296 1 21 2 21 + -2.0312014252706356E-01 a 1297 1 21 2 22 + -1.1111999710574944E-01 a 1298 1 21 2 23 + -6.6817628478616520E-01 a 1299 1 21 2 24 + -8.9838862009214071E-01 a 1300 1 21 2 25 + -9.3364038966273222E-01 a 1301 1 22 2 1 + 1.2274756718032711E+00 a 1302 1 22 2 2 + -5.2903336663287426E-01 a 1303 1 22 2 3 + 2.0762750896277862E-01 a 1304 1 22 2 4 + 1.2106176683731238E+00 a 1305 1 22 2 5 + -3.7213041893121479E-01 a 1306 1 22 2 6 + -9.2949049016765806E-01 a 1307 1 22 2 7 + 6.7049368068936177E-01 a 1308 1 22 2 8 + -1.0359925889919165E-01 a 1309 1 22 2 9 + 2.2311906914699214E-01 a 1310 1 22 2 10 + -1.2332737310091286E+00 a 1311 1 22 2 11 + 1.5837053426455177E+00 a 1312 1 22 2 12 + -5.6711438086050769E-01 a 1313 1 22 2 13 + -8.1356852969632840E-02 a 1314 1 22 2 14 + -1.6101970758589232E-01 a 1315 1 22 2 15 + -6.0778535751946428E-01 a 1316 1 22 2 16 + 3.9148028666724333E-01 a 1317 1 22 2 17 + 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1365 1 24 2 15 + -2.5015980852818069E+00 a 1366 1 24 2 16 + -9.1245169337211149E-02 a 1367 1 24 2 17 + -1.2257524295755378E+00 a 1368 1 24 2 18 + -2.3967722191343080E-01 a 1369 1 24 2 19 + 8.2668336456502522E-01 a 1370 1 24 2 20 + -1.8180289140157000E+00 a 1371 1 24 2 21 + -5.7324174697399988E-01 a 1372 1 24 2 22 + 1.3048457555352944E+00 a 1373 1 24 2 23 + 1.5184521291172275E+00 a 1374 1 24 2 24 + -1.1888783260216336E+00 a 1375 1 24 2 25 + 4.9572349375635016E-01 a 1376 1 25 2 1 + -3.3777164242401048E-01 a 1377 1 25 2 2 + 1.2032179335090298E+00 a 1378 1 25 2 3 + 1.7878436220550540E+00 a 1379 1 25 2 4 + 1.7103824910631402E-01 a 1380 1 25 2 5 + 1.9133584609488148E+00 a 1381 1 25 2 6 + -4.0513205846708429E-02 a 1382 1 25 2 7 + 1.7698175479586802E+00 a 1383 1 25 2 8 + -7.3200025680118797E-02 a 1384 1 25 2 9 + 2.9145673952005389E+00 a 1385 1 25 2 10 + -4.5473910174796772E-01 a 1386 1 25 2 11 + 9.0881420318745598E-01 a 1387 1 25 2 12 + 2.7672237981467701E-01 a 1388 1 25 2 13 + 1.7253745968203995E+00 a 1389 1 25 2 14 + -2.2340194930071103E-01 a 1390 1 25 2 15 + -1.9935555958553802E-01 a 1391 1 25 2 16 + 7.9543222984357553E-01 a 1392 1 25 2 17 + -5.7259754070194929E-02 a 1393 1 25 2 18 + -1.1080278492795115E+00 a 1394 1 25 2 19 + 3.1995196086527855E-01 a 1395 1 25 2 20 + -2.1776908222381178E-01 a 1396 1 25 2 21 + -1.1382159341805205E+00 a 1397 1 25 2 22 + -1.9124921125059516E-01 a 1398 1 25 2 23 + -7.7172345596721525E-01 a 1399 1 25 2 24 + -6.4206023734752415E-01 a 1400 1 25 2 25 + 6.5717983607146966E+00 b 1401 2 1 + -1.7498459742627295E+00 b 1402 2 2 + 7.4514482943289917E-01 b 1403 2 3 + -2.7511319148900366E+00 b 1404 2 4 + 3.7980657530614410E+00 b 1405 2 5 + 7.0317218146246208E-01 b 1406 2 6 + -2.9545287314372310E+00 b 1407 2 7 + -1.0143181282283658E+00 b 1408 2 8 + -2.0961329224204759E+00 b 1409 2 9 + 1.7350390209865278E+00 b 1410 2 10 + -4.0458334018238435E+00 b 1411 2 11 + -4.2535080204439497E+00 b 1412 2 12 + -4.6230852520310517E+00 b 1413 2 13 + 4.7117287603887164E+00 b 1414 2 14 + 4.2822151180138386E+00 b 1415 2 15 + -1.2014977344537554E+00 b 1416 2 16 + 1.3898555068196772E+00 b 1417 2 17 + 9.3024168372100047E-01 b 1418 2 18 + 5.1357632912928981E+00 b 1419 2 19 + -2.8068132561038870E+00 b 1420 2 20 + -4.0958697640821349E+00 b 1421 2 21 + 1.6796836412606857E+00 b 1422 2 22 + 8.0038457532326723E-01 b 1423 2 23 + 2.0132347180534165E+00 b 1424 2 24 + 7.4782529937186748E-01 b 1425 2 25 + 3.0135054087717106E+00 a 1426 2 1 3 1 + -2.8071724535364924E+00 a 1427 2 2 3 1 + 1.5196581552787209E+00 a 1428 2 3 3 1 + -1.0695066235599944E+00 a 1429 2 4 3 1 + 1.5848773730777643E+00 a 1430 2 5 3 1 + -9.9921561990483188E-01 a 1431 2 6 3 1 + -6.4539062721097107E-01 a 1432 2 7 3 1 + 8.0308237948225658E-01 a 1433 2 8 3 1 + 3.0070372177461944E+00 a 1434 2 9 3 1 + 4.0155800552799015E-01 a 1435 2 10 3 1 + -4.2984917902587577E-01 a 1436 2 11 3 1 + -1.7383875434678904E+00 a 1437 2 12 3 1 + -2.2417847518592180E+00 a 1438 2 13 3 1 + -7.3568948079850782E-01 a 1439 2 14 3 1 + 2.9634765632655444E+00 a 1440 2 15 3 1 + 8.9770858182655122E-01 a 1441 2 16 3 1 + -1.2310601768567668E+00 a 1442 2 17 3 1 + 1.4128405317929962E+00 a 1443 2 18 3 1 + 4.4516477735234400E-01 a 1444 2 19 3 1 + -2.4099869526609918E+00 a 1445 2 20 3 1 + 1.2174003863395824E+00 a 1446 2 21 3 1 + 1.2653146697994890E+00 a 1447 2 22 3 1 + -2.8436396164227471E+00 a 1448 2 23 3 1 + 2.2290218090899496E+00 a 1449 2 24 3 1 + 5.1194494995125328E-01 a 1450 2 25 3 1 + 4.4152922315029661E+00 b 1451 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/input.nn new file mode 100644 index 000000000..dca822190 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 1 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/weights.001.data new file mode 100644 index 000000000..84922002b --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 3.0425647491439562E+00 a 1 0 1 1 1 + -5.5765022299773941E+00 a 2 0 1 1 2 + -7.7599520033078031E+00 a 3 0 1 1 3 + -9.3193455609000111E+00 a 4 0 1 1 4 + 1.4184145898671526E+01 a 5 0 1 1 5 + 1.0235328206463702E+01 a 6 0 1 1 6 + 1.4440389677490191E+00 a 7 0 1 1 7 + -6.5925752393999986E+00 a 8 0 1 1 8 + 1.9844606467606432E+00 a 9 0 1 1 9 + 5.5667082620689357E+00 a 10 0 1 1 10 + 6.3546248524087936E+00 a 11 0 1 1 11 + -5.3339414840009942E+00 a 12 0 1 1 12 + -2.1683604150228986E+00 a 13 0 1 1 13 + -6.0068179993627391E+00 a 14 0 1 1 14 + -1.1035541424993076E+00 a 15 0 1 1 15 + 7.5574372284588236E+00 a 16 0 1 1 16 + 1.4216383077974511E+01 a 17 0 1 1 17 + -8.3759360965562628E+00 a 18 0 1 1 18 + -3.1389263930525838E-02 a 19 0 1 1 19 + 1.6921731078437812E+01 a 20 0 1 1 20 + -1.0347938132184500E+00 a 21 0 1 1 21 + 7.7384043335632562E+00 a 22 0 1 1 22 + -3.0252876134440294E+00 a 23 0 1 1 23 + -1.3606346142967128E+01 a 24 0 1 1 24 + -9.1981649990274195E-01 a 25 0 1 1 25 + 7.8572120849670557E-01 a 26 0 2 1 1 + 1.1622194527125460E+01 a 27 0 2 1 2 + 3.4707811116216689E+00 a 28 0 2 1 3 + 2.8756682499601331E+00 a 29 0 2 1 4 + -1.2147050193115247E+01 a 30 0 2 1 5 + -2.4482640481645443E+00 a 31 0 2 1 6 + 1.3277391999476478E+01 a 32 0 2 1 7 + 1.7445271570870876E+01 a 33 0 2 1 8 + -4.2687073176076744E+00 a 34 0 2 1 9 + 1.8818269056688490E+00 a 35 0 2 1 10 + -3.8241389930800653E+00 a 36 0 2 1 11 + 1.3990937942468701E+01 a 37 0 2 1 12 + 3.8449382252944524E+00 a 38 0 2 1 13 + 1.5232091823681113E+00 a 39 0 2 1 14 + -2.1173728834536671E+00 a 40 0 2 1 15 + -1.6922331952040683E+00 a 41 0 2 1 16 + -4.7288055411359791E+00 a 42 0 2 1 17 + 3.3996332009443795E+00 a 43 0 2 1 18 + 4.2952009099598421E+00 a 44 0 2 1 19 + -2.1715990597223914E+01 a 45 0 2 1 20 + 3.2789406221278738E-01 a 46 0 2 1 21 + -1.4796707730691653E+01 a 47 0 2 1 22 + 1.5749760031830892E-01 a 48 0 2 1 23 + 2.1690940464858318E+01 a 49 0 2 1 24 + 8.5066001641788613E+00 a 50 0 2 1 25 + -6.0510204999227728E+00 a 51 0 3 1 1 + 3.0491563227683458E+00 a 52 0 3 1 2 + 1.4401253243236107E+01 a 53 0 3 1 3 + 1.3360905068661959E+01 a 54 0 3 1 4 + -1.1700248970938226E+01 a 55 0 3 1 5 + -1.8321219185983669E+01 a 56 0 3 1 6 + -1.1993678358329138E+01 a 57 0 3 1 7 + 5.8347353867842200E+00 a 58 0 3 1 8 + 1.0924006483205122E+00 a 59 0 3 1 9 + -2.6022625451931254E+00 a 60 0 3 1 10 + -8.5055173840223173E+00 a 61 0 3 1 11 + 7.1042910405990680E+00 a 62 0 3 1 12 + 4.5805558852927373E+00 a 63 0 3 1 13 + 1.1235342786461771E+01 a 64 0 3 1 14 + 2.3787374861726689E+00 a 65 0 3 1 15 + -1.9036743897824457E+00 a 66 0 3 1 16 + -1.4737873008166442E+01 a 67 0 3 1 17 + 1.0387374251831353E+01 a 68 0 3 1 18 + 4.3548345648598188E+00 a 69 0 3 1 19 + -2.3167380735336927E+01 a 70 0 3 1 20 + 8.4887730394293239E+00 a 71 0 3 1 21 + -6.8030353332097455E+00 a 72 0 3 1 22 + 3.5288747006724286E+00 a 73 0 3 1 23 + 1.3289007186710315E+01 a 74 0 3 1 24 + -2.0746639999987320E+00 a 75 0 3 1 25 + -4.6943729898556077E+00 a 76 0 4 1 1 + -2.5289759389658130E+01 a 77 0 4 1 2 + -7.0563865498911360E+00 a 78 0 4 1 3 + -5.8384716832585415E+00 a 79 0 4 1 4 + 1.1472442498288567E+01 a 80 0 4 1 5 + 4.2029547261658617E+00 a 81 0 4 1 6 + -1.8188900693472657E+01 a 82 0 4 1 7 + -3.0763699602447389E+01 a 83 0 4 1 8 + 8.0504072130721376E+00 a 84 0 4 1 9 + -4.5348259147734167E+00 a 85 0 4 1 10 + 9.8922483795801526E+00 a 86 0 4 1 11 + -3.2496706255514546E+01 a 87 0 4 1 12 + -9.3471651043984174E+00 a 88 0 4 1 13 + 2.2519043033544173E+00 a 89 0 4 1 14 + -7.6942617843660055E-01 a 90 0 4 1 15 + -3.4147586642252357E+00 a 91 0 4 1 16 + -8.9754744316223682E+00 a 92 0 4 1 17 + -3.6806291931944077E+00 a 93 0 4 1 18 + -2.2991162955765443E+01 a 94 0 4 1 19 + 3.1395838203866081E+01 a 95 0 4 1 20 + -5.7270648804541437E+00 a 96 0 4 1 21 + 2.7429821496480159E+01 a 97 0 4 1 22 + 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9.9548885260923503E-01 a 1359 2 9 3 1 + -1.1252580918200930E-01 a 1360 2 10 3 1 + 1.0749558293475479E+00 a 1361 2 11 3 1 + 3.6725219157056727E-01 a 1362 2 12 3 1 + -8.2963159579127066E-01 a 1363 2 13 3 1 + 2.1643364687597693E+00 a 1364 2 14 3 1 + -4.9704382096539019E+00 a 1365 2 15 3 1 + -1.9025051249342759E+00 a 1366 2 16 3 1 + 7.1128454833627446E+00 a 1367 2 17 3 1 + 1.4974201102103069E+00 a 1368 2 18 3 1 + 1.3573816510864674E+00 a 1369 2 19 3 1 + 1.1096714148200653E+00 a 1370 2 20 3 1 + -9.9556996333800041E-01 a 1371 2 21 3 1 + -1.5132553068472607E+00 a 1372 2 22 3 1 + -1.8458256189059212E+00 a 1373 2 23 3 1 + 1.6481275394566129E+01 a 1374 2 24 3 1 + -1.6907352704251524E+00 a 1375 2 25 3 1 + 6.2723402765711223E+00 b 1376 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/weights.008.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/weights.008.data new file mode 100644 index 000000000..393be8c05 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-6/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 9.0116732891805940E-01 a 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-1.3678835382702442E-01 a 1194 1 17 2 19 + -7.9202901765741218E-01 a 1195 1 17 2 20 + -8.4967274991828401E-01 a 1196 1 17 2 21 + -5.7351933565888247E-01 a 1197 1 17 2 22 + 1.6267467881532280E-01 a 1198 1 17 2 23 + -4.0474345531182127E-01 a 1199 1 17 2 24 + -1.4023282397021475E-01 a 1200 1 17 2 25 + 5.9506665113659785E-01 a 1201 1 18 2 1 + -6.0491181092550739E-01 a 1202 1 18 2 2 + 2.1481317395133863E+00 a 1203 1 18 2 3 + -2.4581376062390142E-01 a 1204 1 18 2 4 + 3.6839281189463252E-01 a 1205 1 18 2 5 + 1.0709650661430983E+00 a 1206 1 18 2 6 + -1.0317949953324235E+00 a 1207 1 18 2 7 + 4.6239044965172948E-01 a 1208 1 18 2 8 + 1.8798422325743541E-01 a 1209 1 18 2 9 + 2.6975506255393261E-01 a 1210 1 18 2 10 + 9.2828946562551351E-01 a 1211 1 18 2 11 + -1.0159313198641342E+00 a 1212 1 18 2 12 + 2.7609647661873199E-01 a 1213 1 18 2 13 + 4.2176765955748563E-01 a 1214 1 18 2 14 + -1.0629469476212393E-01 a 1215 1 18 2 15 + 5.7497091758679075E-01 a 1216 1 18 2 16 + 1.9047706170093746E+00 a 1217 1 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a 1241 1 19 2 16 + -1.6189748646901198E-01 a 1242 1 19 2 17 + -5.4008013101274510E-01 a 1243 1 19 2 18 + -6.0673854985257869E-01 a 1244 1 19 2 19 + -4.7353889870218668E-01 a 1245 1 19 2 20 + -6.6961145976429437E-01 a 1246 1 19 2 21 + 1.1327960342152910E+00 a 1247 1 19 2 22 + 9.3617238784539521E-04 a 1248 1 19 2 23 + 3.3327345323715241E-01 a 1249 1 19 2 24 + -6.5171352083765521E-01 a 1250 1 19 2 25 + 3.5845576553588371E-01 a 1251 1 20 2 1 + 7.0475061592626131E-01 a 1252 1 20 2 2 + -6.5777496937703517E-01 a 1253 1 20 2 3 + -2.0049425718063135E-01 a 1254 1 20 2 4 + 1.2140751655169327E-01 a 1255 1 20 2 5 + -2.6827380055457941E+00 a 1256 1 20 2 6 + -1.4241190290845812E-01 a 1257 1 20 2 7 + -3.0796253141833180E-01 a 1258 1 20 2 8 + 8.7952064971837541E-03 a 1259 1 20 2 9 + -5.8572009995287144E-01 a 1260 1 20 2 10 + 2.0055064040294859E+00 a 1261 1 20 2 11 + -6.0092838295400748E+00 a 1262 1 20 2 12 + 2.4229767137853244E+00 a 1263 1 20 2 13 + 1.9579457799386517E+00 a 1264 1 20 2 14 + -7.1918212267969817E-01 a 1265 1 20 2 15 + 1.8176279040016710E+00 a 1266 1 20 2 16 + -6.9761104097752560E-02 a 1267 1 20 2 17 + -5.0684912433291551E-01 a 1268 1 20 2 18 + -1.6079969709203618E-01 a 1269 1 20 2 19 + 1.3562232348279923E-01 a 1270 1 20 2 20 + -1.2705006422719785E+00 a 1271 1 20 2 21 + -8.2625947014883871E-01 a 1272 1 20 2 22 + 1.1664459545312476E+00 a 1273 1 20 2 23 + 1.7167724056056782E-01 a 1274 1 20 2 24 + 9.9338080841375609E-01 a 1275 1 20 2 25 + 1.5424219936840615E+00 a 1276 1 21 2 1 + -3.6096171876748795E-01 a 1277 1 21 2 2 + -1.8035552167614819E+00 a 1278 1 21 2 3 + -1.6647638271098220E+00 a 1279 1 21 2 4 + 1.2021472180128747E+00 a 1280 1 21 2 5 + -9.9119329434834549E-02 a 1281 1 21 2 6 + 1.1942752831398533E+00 a 1282 1 21 2 7 + 1.5867231371913240E+00 a 1283 1 21 2 8 + -1.7040394587316907E+00 a 1284 1 21 2 9 + -8.4104757331431523E-02 a 1285 1 21 2 10 + -1.8212716007579501E+00 a 1286 1 21 2 11 + -5.3777563168894007E+00 a 1287 1 21 2 12 + -2.8873243423744777E-01 a 1288 1 21 2 13 + 3.4200773121337341E-01 a 1289 1 21 2 14 + 9.4954838875984982E-01 a 1290 1 21 2 15 + -3.2389248904673001E-01 a 1291 1 21 2 16 + 1.3914444027740089E+00 a 1292 1 21 2 17 + 7.2220305923109174E-01 a 1293 1 21 2 18 + -3.4679988393694128E-01 a 1294 1 21 2 19 + -2.8287927071249042E-02 a 1295 1 21 2 20 + 8.3041638384038785E-01 a 1296 1 21 2 21 + 7.3932535701238544E-01 a 1297 1 21 2 22 + 2.0620814751139762E+00 a 1298 1 21 2 23 + 6.3488594324847980E-01 a 1299 1 21 2 24 + -1.0418382160116040E+00 a 1300 1 21 2 25 + 4.0947272823654274E-01 a 1301 1 22 2 1 + -3.0728571227488755E-01 a 1302 1 22 2 2 + -1.2893604039025754E+00 a 1303 1 22 2 3 + -1.6569179530993644E-01 a 1304 1 22 2 4 + 1.4948515142022073E-01 a 1305 1 22 2 5 + -9.1458953880038807E-01 a 1306 1 22 2 6 + 1.5031531527175479E+00 a 1307 1 22 2 7 + -1.6198551571498978E+00 a 1308 1 22 2 8 + -2.7100758112141415E-01 a 1309 1 22 2 9 + 1.0466615859078343E+00 a 1310 1 22 2 10 + 4.1955463447873065E-01 a 1311 1 22 2 11 + -8.5055663234163348E-01 a 1312 1 22 2 12 + -5.9829314804728473E-01 a 1313 1 22 2 13 + -1.1046020506419260E-01 a 1314 1 22 2 14 + -5.5506508738974822E-02 a 1315 1 22 2 15 + -1.5456917487865676E+00 a 1316 1 22 2 16 + -8.6053902391023407E-01 a 1317 1 22 2 17 + 2.8856681447074595E-01 a 1318 1 22 2 18 + -3.1821292681852442E-01 a 1319 1 22 2 19 + -2.5512833317748251E-01 a 1320 1 22 2 20 + 6.4190313728564996E-01 a 1321 1 22 2 21 + -6.5926023549537860E-02 a 1322 1 22 2 22 + -7.9043334755239270E-01 a 1323 1 22 2 23 + -4.4141056191992795E-01 a 1324 1 22 2 24 + -1.1868280003462148E+00 a 1325 1 22 2 25 + 7.2041692771239929E-01 a 1326 1 23 2 1 + 1.4381804287325222E+00 a 1327 1 23 2 2 + 1.5904955712835254E+00 a 1328 1 23 2 3 + 1.5069836381878515E-01 a 1329 1 23 2 4 + -2.8220879079637622E+00 a 1330 1 23 2 5 + -1.6377651406000591E+00 a 1331 1 23 2 6 + -6.7383073259269011E-01 a 1332 1 23 2 7 + -8.2262280673058774E-01 a 1333 1 23 2 8 + 4.1457174318117601E-01 a 1334 1 23 2 9 + 6.6966661763686097E-01 a 1335 1 23 2 10 + 4.9993377269793726E-01 a 1336 1 23 2 11 + 1.1683420744245423E+00 a 1337 1 23 2 12 + -8.2971271549862491E-01 a 1338 1 23 2 13 + 2.6104205814697128E+00 a 1339 1 23 2 14 + -7.2205881296366448E-01 a 1340 1 23 2 15 + 6.5161694792735281E-01 a 1341 1 23 2 16 + -2.1587595516106384E+00 a 1342 1 23 2 17 + -1.4602447208777298E+00 a 1343 1 23 2 18 + -5.2511845081100672E-01 a 1344 1 23 2 19 + 8.8607990616348387E-01 a 1345 1 23 2 20 + -3.6253615152368676E-02 a 1346 1 23 2 21 + 7.8789539268533160E-01 a 1347 1 23 2 22 + -1.1961699523325087E+00 a 1348 1 23 2 23 + -8.2653898780335866E-01 a 1349 1 23 2 24 + -1.4393606833569061E-01 a 1350 1 23 2 25 + -1.0639893808367202E+00 a 1351 1 24 2 1 + 1.0615897818274935E+00 a 1352 1 24 2 2 + 7.9130010469211143E-01 a 1353 1 24 2 3 + 9.3964913517902748E-01 a 1354 1 24 2 4 + 6.9792278339524072E-01 a 1355 1 24 2 5 + 2.6278633119519096E-01 a 1356 1 24 2 6 + -5.7060959732421823E-01 a 1357 1 24 2 7 + -1.3096994538818292E+00 a 1358 1 24 2 8 + 2.5763103432049822E-01 a 1359 1 24 2 9 + -1.0738275856379844E+00 a 1360 1 24 2 10 + 8.2374049897376234E-01 a 1361 1 24 2 11 + 2.9456719373973836E+00 a 1362 1 24 2 12 + -1.4759169498215582E-01 a 1363 1 24 2 13 + -1.5358518811150270E+00 a 1364 1 24 2 14 + -7.8522464703131079E-01 a 1365 1 24 2 15 + -1.9232724676707252E-01 a 1366 1 24 2 16 + 2.7614717650184206E-01 a 1367 1 24 2 17 + 1.8197571050411257E-01 a 1368 1 24 2 18 + -1.3730866165088425E+00 a 1369 1 24 2 19 + 4.0259928611951440E-01 a 1370 1 24 2 20 + 9.0297985556977836E-02 a 1371 1 24 2 21 + 3.4866120661961993E-02 a 1372 1 24 2 22 + -7.9329866245789427E-01 a 1373 1 24 2 23 + -1.1359100804927302E+00 a 1374 1 24 2 24 + 3.8733821880199926E-01 a 1375 1 24 2 25 + 1.8461896540942173E+00 a 1376 1 25 2 1 + -7.7728200170016504E-01 a 1377 1 25 2 2 + 6.7363032077535145E-01 a 1378 1 25 2 3 + -3.7902760650093043E-01 a 1379 1 25 2 4 + -3.2703959486666395E-01 a 1380 1 25 2 5 + 3.2652652831578260E-01 a 1381 1 25 2 6 + -1.5003542879253975E+00 a 1382 1 25 2 7 + -8.6859258843631537E-01 a 1383 1 25 2 8 + 8.8096180409110436E-02 a 1384 1 25 2 9 + -5.7932840306010669E-01 a 1385 1 25 2 10 + 6.6898338338274754E-01 a 1386 1 25 2 11 + 6.8258940539283119E-01 a 1387 1 25 2 12 + -6.6068311123346091E-01 a 1388 1 25 2 13 + -2.8497241521104642E-02 a 1389 1 25 2 14 + -1.0283968717939009E+00 a 1390 1 25 2 15 + -1.1225376330902211E-02 a 1391 1 25 2 16 + -4.2967849207817532E-01 a 1392 1 25 2 17 + 1.0454262108261521E-01 a 1393 1 25 2 18 + -2.0116909471876707E+00 a 1394 1 25 2 19 + -3.0133423478502341E-01 a 1395 1 25 2 20 + -1.4092340926383351E-01 a 1396 1 25 2 21 + -2.9888782876673153E-01 a 1397 1 25 2 22 + -1.0704550579136254E+00 a 1398 1 25 2 23 + -2.0673290895938334E-01 a 1399 1 25 2 24 + 6.6649225473275042E-01 a 1400 1 25 2 25 + 4.0376569642052651E-01 b 1401 2 1 + -7.2384422697070328E-01 b 1402 2 2 + 1.3582561763570318E+00 b 1403 2 3 + -4.5209116290880863E-01 b 1404 2 4 + -2.4389922838640978E+00 b 1405 2 5 + -1.7939584286254500E+00 b 1406 2 6 + 2.5765331556705395E+00 b 1407 2 7 + -3.8278093374339903E+00 b 1408 2 8 + -2.4727924992388122E+00 b 1409 2 9 + -2.3173419072506394E+00 b 1410 2 10 + 7.0823414396245177E-01 b 1411 2 11 + 1.9489622198678916E-01 b 1412 2 12 + 6.4091694094412555E+00 b 1413 2 13 + 3.5819335447843652E-02 b 1414 2 14 + -2.9253939523778940E+00 b 1415 2 15 + 9.7089701465993314E-02 b 1416 2 16 + 2.2525499707257310E+00 b 1417 2 17 + -2.5670756887237447E+00 b 1418 2 18 + -1.3821734609847760E+00 b 1419 2 19 + 8.5603020540768418E-02 b 1420 2 20 + -1.6793067768988370E+00 b 1421 2 21 + 3.6114261457941828E+00 b 1422 2 22 + 1.4125668861570426E+00 b 1423 2 23 + 7.4765159323578878E-01 b 1424 2 24 + -9.2110789400692272E-01 b 1425 2 25 + -1.2132820005659579E+00 a 1426 2 1 3 1 + 1.0523730284182020E+00 a 1427 2 2 3 1 + -5.7081515421959916E-01 a 1428 2 3 3 1 + -3.7099403522951522E+00 a 1429 2 4 3 1 + -3.7851474370946026E+00 a 1430 2 5 3 1 + 7.0077019829778875E-01 a 1431 2 6 3 1 + 1.0595257477907407E+00 a 1432 2 7 3 1 + 2.1637622589283891E+00 a 1433 2 8 3 1 + -3.5236680453947811E+00 a 1434 2 9 3 1 + -2.2803129837347766E+00 a 1435 2 10 3 1 + -1.8819322176099884E+00 a 1436 2 11 3 1 + -2.1726675685584071E-01 a 1437 2 12 3 1 + -1.3246049929331691E+00 a 1438 2 13 3 1 + 1.5131754619655646E+00 a 1439 2 14 3 1 + -1.2142646599991198E+00 a 1440 2 15 3 1 + 1.5512139298440910E+00 a 1441 2 16 3 1 + -2.1184673112567598E+00 a 1442 2 17 3 1 + -2.9041699504830629E+00 a 1443 2 18 3 1 + -2.2934659966504531E+00 a 1444 2 19 3 1 + 2.6384101853411472E+00 a 1445 2 20 3 1 + -2.2752686773369710E+00 a 1446 2 21 3 1 + -2.5996399161902022E+00 a 1447 2 22 3 1 + 1.0983191941027093E+00 a 1448 2 23 3 1 + -1.4620939490496354E+00 a 1449 2 24 3 1 + -2.3187952158670311E+00 a 1450 2 25 3 1 + 3.1361701384023610E+00 b 1451 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/input.nn new file mode 100644 index 000000000..10d4aaa39 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 9 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/weights.001.data new file mode 100644 index 000000000..ef0c6e15e --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -2.3647284081262714E+00 a 1 0 1 1 1 + 2.1175520996277648E+01 a 2 0 1 1 2 + 1.2041876491585285E+01 a 3 0 1 1 3 + 7.0766582516040115E+00 a 4 0 1 1 4 + 9.0382811174318434E+00 a 5 0 1 1 5 + 1.7743084344201146E-01 a 6 0 1 1 6 + -6.1375205259471555E+00 a 7 0 1 1 7 + 4.3220001055697965E+00 a 8 0 1 1 8 + -5.4320033133240928E+00 a 9 0 1 1 9 + 3.9545070034668015E+00 a 10 0 1 1 10 + -9.9118591742210160E+00 a 11 0 1 1 11 + 1.1830746288216356E+00 a 12 0 1 1 12 + 1.2879831160513845E+01 a 13 0 1 1 13 + -7.7596400258852949E+00 a 14 0 1 1 14 + 5.1143521430561130E+00 a 15 0 1 1 15 + 6.1924638403175862E+00 a 16 0 1 1 16 + 2.0947476425783296E+00 a 17 0 1 1 17 + -8.6439681858865693E+00 a 18 0 1 1 18 + -9.9765002137689933E+00 a 19 0 1 1 19 + -1.0374480312813770E+01 a 20 0 1 1 20 + -1.1920964546798205E+01 a 21 0 1 1 21 + -1.0528908874611296E+00 a 22 0 1 1 22 + -4.5937012253644456E+00 a 23 0 1 1 23 + 1.0797830138879398E+01 a 24 0 1 1 24 + -1.4636645271855434E+01 a 25 0 1 1 25 + 5.5513504981502262E+00 a 26 0 2 1 1 + -3.4470531690138614E+01 a 27 0 2 1 2 + -8.6050316915906500E+00 a 28 0 2 1 3 + -1.1392721605034200E+01 a 29 0 2 1 4 + -1.2281919932353736E+01 a 30 0 2 1 5 + -9.7411097003008362E-01 a 31 0 2 1 6 + 1.2800636620834307E+01 a 32 0 2 1 7 + -7.2217262276605254E+00 a 33 0 2 1 8 + 2.1029809041844839E+01 a 34 0 2 1 9 + -6.5744084591458907E-01 a 35 0 2 1 10 + 1.7603660058759196E+00 a 36 0 2 1 11 + 3.2259929974488649E-02 a 37 0 2 1 12 + -1.4975421196126907E+01 a 38 0 2 1 13 + 5.1362354585301109E+00 a 39 0 2 1 14 + -2.1705313130566832E+00 a 40 0 2 1 15 + -9.0996720317377910E+00 a 41 0 2 1 16 + -3.6023700332400930E+00 a 42 0 2 1 17 + 1.1889440535939482E+01 a 43 0 2 1 18 + -4.1515520159978908E-01 a 44 0 2 1 19 + 1.0145325391622270E+01 a 45 0 2 1 20 + 2.2330773529199803E+01 a 46 0 2 1 21 + 7.9340717345303364E+00 a 47 0 2 1 22 + 8.3279541133393753E+00 a 48 0 2 1 23 + -1.5556910764408340E+01 a 49 0 2 1 24 + 1.4775916885822516E+01 a 50 0 2 1 25 + 5.0090650823942540E-01 a 51 0 3 1 1 + -1.6136296278526796E+01 a 52 0 3 1 2 + -1.5690295397146492E+01 a 53 0 3 1 3 + -8.3256116910251377E-01 a 54 0 3 1 4 + -1.6820075673669425E+01 a 55 0 3 1 5 + -2.2280059091822322E+00 a 56 0 3 1 6 + -7.6149430838388865E-01 a 57 0 3 1 7 + 7.2906969480295369E-01 a 58 0 3 1 8 + -1.9388051153598294E+00 a 59 0 3 1 9 + -6.8669876484530779E+00 a 60 0 3 1 10 + 1.2794591448616126E+01 a 61 0 3 1 11 + -1.9469971334399385E+00 a 62 0 3 1 12 + -6.6161082040275092E+00 a 63 0 3 1 13 + 1.1133128993627047E+01 a 64 0 3 1 14 + -1.3435869422393070E+00 a 65 0 3 1 15 + -1.0543460911497718E+01 a 66 0 3 1 16 + -7.1624748301501349E+00 a 67 0 3 1 17 + 1.3464484615440925E+01 a 68 0 3 1 18 + 9.7024355905889657E+00 a 69 0 3 1 19 + 1.7350121629464347E+01 a 70 0 3 1 20 + 1.3729213207271277E+01 a 71 0 3 1 21 + 5.4071893202929022E-01 a 72 0 3 1 22 + 4.6783932157292751E+00 a 73 0 3 1 23 + -7.6230758674778114E+00 a 74 0 3 1 24 + 8.9712128206993693E+00 a 75 0 3 1 25 + -6.3770336840612201E+00 a 76 0 4 1 1 + 4.3480196786202754E+01 a 77 0 4 1 2 + 1.7318939112495954E+01 a 78 0 4 1 3 + 3.8023178659468688E+00 a 79 0 4 1 4 + 1.4979230407827464E+01 a 80 0 4 1 5 + 3.5243912337990366E+00 a 81 0 4 1 6 + -1.1622140400033866E+01 a 82 0 4 1 7 + 3.2393325487761757E+00 a 83 0 4 1 8 + -3.4170895882476380E+01 a 84 0 4 1 9 + 3.1694246511644080E+00 a 85 0 4 1 10 + -2.2379974384293733E-01 a 86 0 4 1 11 + 1.4600966560459179E+00 a 87 0 4 1 12 + 1.0035181422084838E+01 a 88 0 4 1 13 + -9.9929152867175599E+00 a 89 0 4 1 14 + -9.9644364844010926E+00 a 90 0 4 1 15 + 1.8806234146740387E+01 a 91 0 4 1 16 + 1.6677708373882250E+01 a 92 0 4 1 17 + -2.1274426181590616E+01 a 93 0 4 1 18 + 1.0134683358222295E+01 a 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-4.3163551984084592E+00 a 1257 1 23 2 7 + 3.1499509181813572E+00 a 1258 1 23 2 8 + -1.6864792849615704E+00 a 1259 1 23 2 9 + 2.4580325642862539E+00 a 1260 1 23 2 10 + 5.2987498249330800E-01 a 1261 1 23 2 11 + -2.1754580422918006E+00 a 1262 1 23 2 12 + -3.0128354076036659E+00 a 1263 1 23 2 13 + 1.7341336921771782E+00 a 1264 1 23 2 14 + -3.2270470166457357E+00 a 1265 1 23 2 15 + -1.2631632073728365E+00 a 1266 1 23 2 16 + -1.3491136370733912E+00 a 1267 1 23 2 17 + -2.8969744112906998E-01 a 1268 1 23 2 18 + -3.1194472585826261E+00 a 1269 1 23 2 19 + -7.7872682535825604E+00 a 1270 1 23 2 20 + -7.6268180388335551E+00 a 1271 1 23 2 21 + -6.9941243630050955E+00 a 1272 1 23 2 22 + 3.9315393891164234E+00 a 1273 1 23 2 23 + -2.3314872044055730E+00 a 1274 1 23 2 24 + 3.6874629749856265E+00 a 1275 1 23 2 25 + 1.5892287587744627E+00 a 1276 1 24 2 1 + 1.5520755029209288E+00 a 1277 1 24 2 2 + -4.8142170739582804E-03 a 1278 1 24 2 3 + 2.3178214493095952E+00 a 1279 1 24 2 4 + -4.1190455525045495E+00 a 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-3.4041016285644465E-01 a 1304 1 25 2 4 + -1.8111478215089993E+00 a 1305 1 25 2 5 + 8.3797730284606642E-01 a 1306 1 25 2 6 + -4.4812311535976974E+00 a 1307 1 25 2 7 + 3.8468760171779883E+00 a 1308 1 25 2 8 + 5.2864916888815987E+00 a 1309 1 25 2 9 + 1.9942528443180920E+00 a 1310 1 25 2 10 + -1.5885591612318630E+00 a 1311 1 25 2 11 + 2.1321244756827133E+00 a 1312 1 25 2 12 + 4.8639810441205567E-01 a 1313 1 25 2 13 + 1.5855685707605991E+00 a 1314 1 25 2 14 + 4.2102639925092351E+00 a 1315 1 25 2 15 + 6.0745519175161213E+00 a 1316 1 25 2 16 + -3.9390494176042714E+00 a 1317 1 25 2 17 + -2.4121023745764107E+00 a 1318 1 25 2 18 + 5.2261263008905179E-01 a 1319 1 25 2 19 + 2.2492225476791843E+00 a 1320 1 25 2 20 + -5.2009406251219161E+00 a 1321 1 25 2 21 + 1.6507824325757603E+00 a 1322 1 25 2 22 + 1.4582717264991893E+00 a 1323 1 25 2 23 + -1.6417165838996945E+00 a 1324 1 25 2 24 + -4.0929225808873504E-01 a 1325 1 25 2 25 + 6.8286744328206694E+00 b 1326 2 1 + 4.2759583161953571E-03 b 1327 2 2 + -8.5417848607189626E+00 b 1328 2 3 + -5.5972008373407078E+00 b 1329 2 4 + 2.3730647768290122E+01 b 1330 2 5 + 6.0240343147975484E+00 b 1331 2 6 + 2.4037653340893108E+01 b 1332 2 7 + -7.1581182675922514E+00 b 1333 2 8 + 1.4306871277462109E+01 b 1334 2 9 + -7.7046174175032283E+00 b 1335 2 10 + 6.4492354181373051E+00 b 1336 2 11 + 2.1091567419841746E+00 b 1337 2 12 + -9.5595649906451730E-01 b 1338 2 13 + -3.8540848285868248E+00 b 1339 2 14 + -9.8974410099549193E+00 b 1340 2 15 + 2.3621354881195211E+00 b 1341 2 16 + 8.1558863877996899E+00 b 1342 2 17 + -1.5062411108003760E+01 b 1343 2 18 + -9.2658205997370946E-01 b 1344 2 19 + -2.4346806979149611E+00 b 1345 2 20 + 1.5240442121018768E+01 b 1346 2 21 + -1.4267482809948474E+01 b 1347 2 22 + 1.8459610818769310E+00 b 1348 2 23 + 1.5573076342496639E+00 b 1349 2 24 + -3.0805936710780761E+00 b 1350 2 25 + 1.0027541228332144E+00 a 1351 2 1 3 1 + -1.8489580236916812E+00 a 1352 2 2 3 1 + 1.6076602327358083E+00 a 1353 2 3 3 1 + -6.0294153639156871E+00 a 1354 2 4 3 1 + 3.5657337627685243E-01 a 1355 2 5 3 1 + 4.3127289777057252E+00 a 1356 2 6 3 1 + 1.9217404474356614E+00 a 1357 2 7 3 1 + 1.2358324532605904E+00 a 1358 2 8 3 1 + 9.0071954030207824E-01 a 1359 2 9 3 1 + -3.7839867977863708E+00 a 1360 2 10 3 1 + 1.8864895458915911E+00 a 1361 2 11 3 1 + -1.9979811192037391E+00 a 1362 2 12 3 1 + 9.9305777571998444E-01 a 1363 2 13 3 1 + -1.7227922916267049E+00 a 1364 2 14 3 1 + -1.3640498789431801E+00 a 1365 2 15 3 1 + 6.2714488139198288E+00 a 1366 2 16 3 1 + 1.6325604746018920E+00 a 1367 2 17 3 1 + -4.2128167958725813E+00 a 1368 2 18 3 1 + -1.6552723705575281E+00 a 1369 2 19 3 1 + -3.4065917522558803E-01 a 1370 2 20 3 1 + 1.9620109663272185E+00 a 1371 2 21 3 1 + -1.3747379831099740E+00 a 1372 2 22 3 1 + -2.4921211542085508E+00 a 1373 2 23 3 1 + 1.4230534960125052E+00 a 1374 2 24 3 1 + -2.0543284703339801E+00 a 1375 2 25 3 1 + -4.7704261362288669E+00 b 1376 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/weights.008.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/weights.008.data new file mode 100644 index 000000000..4abb6020a --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/nnp-data-7/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 1.2954992273782937E+01 a 1 0 1 1 1 + -5.2236189524627905E+00 a 2 0 1 1 2 + 1.1677968684356064E+00 a 3 0 1 1 3 + -1.0916033055763569E+01 a 4 0 1 1 4 + 1.1428726163996391E+01 a 5 0 1 1 5 + -1.0454937716837598E+00 a 6 0 1 1 6 + 1.4858335121969658E+01 a 7 0 1 1 7 + 8.1986616368276213E+00 a 8 0 1 1 8 + -1.8068068686741828E+01 a 9 0 1 1 9 + 1.2032297275996338E+00 a 10 0 1 1 10 + -3.8971761814798320E+00 a 11 0 1 1 11 + -6.3696422187422042E-01 a 12 0 1 1 12 + -2.7573254709452888E-01 a 13 0 1 1 13 + -3.9039261619991890E+00 a 14 0 1 1 14 + -3.2852487856344244E+00 a 15 0 1 1 15 + -1.3607727478080609E+00 a 16 0 1 1 16 + 7.3333369226592735E+00 a 17 0 1 1 17 + 8.6803623296954342E+00 a 18 0 1 1 18 + -9.1486301924914173E+00 a 19 0 1 1 19 + 3.6308554811256259E+00 a 20 0 1 1 20 + 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-6.3823698490038452E-02 a 1284 1 21 2 9 + 3.6148076279953734E-01 a 1285 1 21 2 10 + -2.6114820441522966E+00 a 1286 1 21 2 11 + 6.6672816748591768E-02 a 1287 1 21 2 12 + 1.4069140958337694E+00 a 1288 1 21 2 13 + -2.3246808610220257E-01 a 1289 1 21 2 14 + -3.0761159657289907E+00 a 1290 1 21 2 15 + -8.6013229146351811E-01 a 1291 1 21 2 16 + 9.9082739010198551E-01 a 1292 1 21 2 17 + 3.1196603899069775E+00 a 1293 1 21 2 18 + 8.1757306431634247E-01 a 1294 1 21 2 19 + 9.1495484865389964E-01 a 1295 1 21 2 20 + -1.3442065873179467E+00 a 1296 1 21 2 21 + -3.1859675024143943E+00 a 1297 1 21 2 22 + -4.2467538624529494E-01 a 1298 1 21 2 23 + 1.2417679334040315E+00 a 1299 1 21 2 24 + -2.6155063056838239E+00 a 1300 1 21 2 25 + 3.0052951975012712E+00 a 1301 1 22 2 1 + -4.0808871543350905E-01 a 1302 1 22 2 2 + 4.5473727087573279E-01 a 1303 1 22 2 3 + 1.8195153467565650E+00 a 1304 1 22 2 4 + -1.3222365050427201E+00 a 1305 1 22 2 5 + -1.1442096768927438E-02 a 1306 1 22 2 6 + 2.4617188257348639E+00 a 1307 1 22 2 7 + 2.2321967071772923E+00 a 1308 1 22 2 8 + -4.4294548359055791E-01 a 1309 1 22 2 9 + 1.0693885179056759E+00 a 1310 1 22 2 10 + 8.9979030077192068E-01 a 1311 1 22 2 11 + -9.0081694886279962E-01 a 1312 1 22 2 12 + -1.7339524192907133E-01 a 1313 1 22 2 13 + 1.1704513695756216E+00 a 1314 1 22 2 14 + 1.9068903975442637E+00 a 1315 1 22 2 15 + -9.1880670284594179E-01 a 1316 1 22 2 16 + 6.8658390485158716E-01 a 1317 1 22 2 17 + -5.8270124946698532E-01 a 1318 1 22 2 18 + 6.0674469300016487E-01 a 1319 1 22 2 19 + 1.6829212902675988E-01 a 1320 1 22 2 20 + -1.7575167748627114E+00 a 1321 1 22 2 21 + 1.0419985513285406E+00 a 1322 1 22 2 22 + -1.3823593402109600E+00 a 1323 1 22 2 23 + -6.9829063999012531E-01 a 1324 1 22 2 24 + -2.1946808386660512E+00 a 1325 1 22 2 25 + -4.1814552718396159E-01 a 1326 1 23 2 1 + 6.5141687156845607E-01 a 1327 1 23 2 2 + 6.0873987449029743E-01 a 1328 1 23 2 3 + 1.4638767428118487E+00 a 1329 1 23 2 4 + 1.1339470521020344E-01 a 1330 1 23 2 5 + 8.7710828841033750E-01 a 1331 1 23 2 6 + 2.9734884137196715E+00 a 1332 1 23 2 7 + 1.3357272334563802E+01 a 1333 1 23 2 8 + 2.0845777858747746E-02 a 1334 1 23 2 9 + -4.1197636179528224E-01 a 1335 1 23 2 10 + 7.4910033857565477E+00 a 1336 1 23 2 11 + -8.5441984784172764E-01 a 1337 1 23 2 12 + -1.0166377116499268E+00 a 1338 1 23 2 13 + 2.7644621104312400E-01 a 1339 1 23 2 14 + 1.2842993784214283E+00 a 1340 1 23 2 15 + 1.5589822932513073E+00 a 1341 1 23 2 16 + 3.0368902033159912E+00 a 1342 1 23 2 17 + -8.0886715976650105E+00 a 1343 1 23 2 18 + -1.1703820594309073E+00 a 1344 1 23 2 19 + -1.0792296389551193E+00 a 1345 1 23 2 20 + 7.0899145478583414E-01 a 1346 1 23 2 21 + 8.3536498156660977E-01 a 1347 1 23 2 22 + -4.3185569754940394E+00 a 1348 1 23 2 23 + -2.7556832835739948E+00 a 1349 1 23 2 24 + 3.2161225187245424E+00 a 1350 1 23 2 25 + -6.8441919281516017E-01 a 1351 1 24 2 1 + -5.2807941044646020E-02 a 1352 1 24 2 2 + 1.7569157508592992E-01 a 1353 1 24 2 3 + 2.4299984257201395E+00 a 1354 1 24 2 4 + -1.9567482228113833E+00 a 1355 1 24 2 5 + -1.4324944474943835E-01 a 1356 1 24 2 6 + -3.5179228938312307E-01 a 1357 1 24 2 7 + 2.2586069914287477E-01 a 1358 1 24 2 8 + 1.5012614869485006E+00 a 1359 1 24 2 9 + 3.3000113246439561E-01 a 1360 1 24 2 10 + 5.0402547122138330E-01 a 1361 1 24 2 11 + 2.9585116327649980E-01 a 1362 1 24 2 12 + -1.1929609448511536E+00 a 1363 1 24 2 13 + 5.1208022475666259E-01 a 1364 1 24 2 14 + 1.4773287464442701E+00 a 1365 1 24 2 15 + -1.7311649464056873E+00 a 1366 1 24 2 16 + -7.6424956066974903E-01 a 1367 1 24 2 17 + 1.3899966276672706E+00 a 1368 1 24 2 18 + -3.6396580401706791E-01 a 1369 1 24 2 19 + -1.1263658826357128E+00 a 1370 1 24 2 20 + 4.8035516071842621E-01 a 1371 1 24 2 21 + -2.8780901263893410E+00 a 1372 1 24 2 22 + 8.9237353004370001E-01 a 1373 1 24 2 23 + -4.9050783615267807E-01 a 1374 1 24 2 24 + -4.5546624530881769E-01 a 1375 1 24 2 25 + -5.0851798962260115E-02 a 1376 1 25 2 1 + -3.2416939540874251E-01 a 1377 1 25 2 2 + -6.7314236974732666E-01 a 1378 1 25 2 3 + -3.6778575210392739E+00 a 1379 1 25 2 4 + -7.0863027386887312E-01 a 1380 1 25 2 5 + 1.0263239405800437E+00 a 1381 1 25 2 6 + -5.1900286768119119E-01 a 1382 1 25 2 7 + 1.9366837737771019E+00 a 1383 1 25 2 8 + 2.0518763877883867E-01 a 1384 1 25 2 9 + -1.0002841060089429E+00 a 1385 1 25 2 10 + 7.9019097391684423E-01 a 1386 1 25 2 11 + 1.2170445713962725E+00 a 1387 1 25 2 12 + 2.0727685702115059E-01 a 1388 1 25 2 13 + -9.9095506438796521E-01 a 1389 1 25 2 14 + 1.1631314254432841E+00 a 1390 1 25 2 15 + 1.1727185466125183E+00 a 1391 1 25 2 16 + -1.2787284091318361E+00 a 1392 1 25 2 17 + 3.1079156181031919E-01 a 1393 1 25 2 18 + -6.4354350215140976E-01 a 1394 1 25 2 19 + -8.8408367286833578E-01 a 1395 1 25 2 20 + 7.0608542037156796E-01 a 1396 1 25 2 21 + 2.2995613984723411E+00 a 1397 1 25 2 22 + 1.5751623857546377E+00 a 1398 1 25 2 23 + -1.4796241769311662E+00 a 1399 1 25 2 24 + -1.0842417070480403E+00 a 1400 1 25 2 25 + 6.7923007900407395E+00 b 1401 2 1 + 4.7510144939651955E+00 b 1402 2 2 + -1.7807434526484380E+00 b 1403 2 3 + -6.2190930848145758E+00 b 1404 2 4 + 1.9899824094670175E+00 b 1405 2 5 + 3.6049355690236680E+00 b 1406 2 6 + 1.4948212782440615E+00 b 1407 2 7 + -2.2982253462123197E+00 b 1408 2 8 + 2.4435058912126832E+00 b 1409 2 9 + -3.3405081280071030E+00 b 1410 2 10 + 1.1987902986641719E-01 b 1411 2 11 + 3.5792854450194067E+00 b 1412 2 12 + 4.3759731297788651E+00 b 1413 2 13 + 3.4108559790621072E-02 b 1414 2 14 + 5.8165343063614330E+00 b 1415 2 15 + -4.8273167898710350E+00 b 1416 2 16 + -9.2976054904883050E+00 b 1417 2 17 + 1.3322296466093212E+01 b 1418 2 18 + -9.6816236900033847E-01 b 1419 2 19 + -1.1350808331791384E+00 b 1420 2 20 + -3.0025817053268118E+00 b 1421 2 21 + 3.3587037800208031E-01 b 1422 2 22 + 4.1071964326803254E+00 b 1423 2 23 + 1.8850547819592658E+00 b 1424 2 24 + 1.2860911502057949E+01 b 1425 2 25 + -1.8434998336266646E+00 a 1426 2 1 3 1 + -2.7474722236130162E+00 a 1427 2 2 3 1 + -2.6741168546078842E+00 a 1428 2 3 3 1 + -4.4067628637510831E-01 a 1429 2 4 3 1 + -1.5745443457332595E+00 a 1430 2 5 3 1 + 8.1861126260656714E-01 a 1431 2 6 3 1 + 9.8871563317381739E-01 a 1432 2 7 3 1 + -9.5112613432141646E-01 a 1433 2 8 3 1 + -1.1034737748152015E+00 a 1434 2 9 3 1 + -3.0417693024784556E+00 a 1435 2 10 3 1 + 1.2958062007361375E+00 a 1436 2 11 3 1 + 3.1108862100452521E+00 a 1437 2 12 3 1 + -1.5365151127191568E+00 a 1438 2 13 3 1 + 1.9947806943365927E+00 a 1439 2 14 3 1 + -9.0641411454916010E-01 a 1440 2 15 3 1 + 1.5481853937941197E+00 a 1441 2 16 3 1 + -1.2480265410678020E+00 a 1442 2 17 3 1 + -1.2492094203247230E+00 a 1443 2 18 3 1 + -3.2293062683456126E+00 a 1444 2 19 3 1 + 1.7430884120099384E+00 a 1445 2 20 3 1 + 1.2889772119615710E+00 a 1446 2 21 3 1 + 2.4959043043688331E-01 a 1447 2 22 3 1 + 1.8805421759051451E+00 a 1448 2 23 3 1 + -1.0536525241622892E+00 a 1449 2 24 3 1 + 6.0216848311098614E-01 a 1450 2 25 3 1 + -2.3852130676750254E+00 b 1451 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 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index 000000000..6f0051536 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/nnp-data/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e 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+################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -6.5391122974161942E+00 a 1 0 1 1 1 + -5.7921337661595187E+00 a 2 0 1 1 2 + -1.2816149374903357E+01 a 3 0 1 1 3 + 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diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/input.nn b/examples/nnp-predict/H2O_RPBE-D3_Committee/input.nn new file mode 100644 index 000000000..bb40027ed --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/input.nn @@ -0,0 +1,169 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. +committee_mode prediction # Enables Committee-HDNNP, possible modes = prediction, validation. +committee_data nnp-data 8 # Committee data directory prefix and committee size. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 7 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/input.nn b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/input.nn new file mode 100644 index 000000000..1f62567d5 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 2 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/scaling.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/weights.001.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/weights.001.data new file mode 100644 index 000000000..deb5012ac --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 1.2539155865352127E+00 a 1 0 1 1 1 + 2.2490365890661286E+00 a 2 0 1 1 2 + 4.9361851928374572E+00 a 3 0 1 1 3 + -2.3971991574908125E+00 a 4 0 1 1 4 + -1.8596992303156465E+00 a 5 0 1 1 5 + 3.8287764168815897E+00 a 6 0 1 1 6 + 7.4523181738636106E+00 a 7 0 1 1 7 + 6.0971861116881998E+00 a 8 0 1 1 8 + -8.7239359226117639E+00 a 9 0 1 1 9 + -1.8255232070184267E+01 a 10 0 1 1 10 + -7.8065643887610179E+00 a 11 0 1 1 11 + 1.4247237398130265E+01 a 12 0 1 1 12 + -3.2217879518334338E+00 a 13 0 1 1 13 + -5.7395252086520712E+00 a 14 0 1 1 14 + 2.0353040522911576E+00 a 15 0 1 1 15 + 7.7520578160630560E+00 a 16 0 1 1 16 + 2.9357257867412252E+00 a 17 0 1 1 17 + -2.9719860930100790E+00 a 18 0 1 1 18 + 8.9245382590288980E+00 a 19 0 1 1 19 + 6.6848134049442169E+00 a 20 0 1 1 20 + -2.2992719903495891E+00 a 21 0 1 1 21 + -1.4401533482181721E+01 a 22 0 1 1 22 + -2.0574070545285186E+00 a 23 0 1 1 23 + -6.3544667277888678E+00 a 24 0 1 1 24 + 3.9668360525851707E+00 a 25 0 1 1 25 + 1.0930597297534963E+01 a 26 0 2 1 1 + 3.0058866618169424E+00 a 27 0 2 1 2 + -4.9950943102999927E+00 a 28 0 2 1 3 + -1.9930957240687266E+00 a 29 0 2 1 4 + 1.6790893133342006E+00 a 30 0 2 1 5 + -4.5254006136507128E+00 a 31 0 2 1 6 + -9.6165021729265252E+00 a 32 0 2 1 7 + -8.7465722730176285E+00 a 33 0 2 1 8 + 1.5506950040431201E+01 a 34 0 2 1 9 + 2.1903342918227118E+01 a 35 0 2 1 10 + -1.0685216745153280E+01 a 36 0 2 1 11 + -2.5859690636594280E+01 a 37 0 2 1 12 + -3.2423603491405122E+00 a 38 0 2 1 13 + 5.3753900550878555E+00 a 39 0 2 1 14 + -3.0291935617567991E+00 a 40 0 2 1 15 + -1.3534893178408465E+01 a 41 0 2 1 16 + -5.7625138055631471E+00 a 42 0 2 1 17 + 1.0216765318459601E+01 a 43 0 2 1 18 + -1.4416012930050949E+01 a 44 0 2 1 19 + -4.7226757471872144E-01 a 45 0 2 1 20 + 7.8981385188798026E+00 a 46 0 2 1 21 + 1.2202710023744410E+00 a 47 0 2 1 22 + 8.0560891210932120E+00 a 48 0 2 1 23 + 4.5972445013263297E-01 a 49 0 2 1 24 + 1.3374237019728858E+01 a 50 0 2 1 25 + -1.0644910441621166E+01 a 51 0 3 1 1 + -5.6098794516515920E+00 a 52 0 3 1 2 + -1.0236653403367724E+01 a 53 0 3 1 3 + 1.3552139405799508E+00 a 54 0 3 1 4 + 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-1.6064659765754943E+00 a 1366 2 16 3 1 + -8.9624380518145874E-01 a 1367 2 17 3 1 + -1.0509865792522375E+00 a 1368 2 18 3 1 + 8.1847872933853638E-01 a 1369 2 19 3 1 + 1.2845504810303034E+00 a 1370 2 20 3 1 + -5.1879822944368881E-01 a 1371 2 21 3 1 + -7.2018714033119180E-01 a 1372 2 22 3 1 + 5.9870832883780798E+00 a 1373 2 23 3 1 + -6.0589155387470683E-01 a 1374 2 24 3 1 + 5.0177609140285355E+00 a 1375 2 25 3 1 + 9.7386086372975722E+00 b 1376 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/weights.008.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/weights.008.data new file mode 100644 index 000000000..fbdbaa141 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-1/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -4.2252995889643252E-01 a 1 0 1 1 1 + -6.0555645962054347E+00 a 2 0 1 1 2 + 1.4040722027928377E+01 a 3 0 1 1 3 + -2.7041370011942618E+00 a 4 0 1 1 4 + -3.8202743208058858E+00 a 5 0 1 1 5 + -3.3612643261393358E+00 a 6 0 1 1 6 + -2.0418101025905258E+00 a 7 0 1 1 7 + 7.5707237340996727E+00 a 8 0 1 1 8 + -5.8098755815926548E+00 a 9 0 1 1 9 + -6.0966886893925210E-01 a 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-6.0198667595147914E-01 a 1180 1 17 2 5 + 2.3405835273964992E-01 a 1181 1 17 2 6 + 3.3196570543138565E-01 a 1182 1 17 2 7 + 1.2991668836547232E+00 a 1183 1 17 2 8 + 1.5143648879673921E+00 a 1184 1 17 2 9 + 1.7917556495597248E-01 a 1185 1 17 2 10 + 6.5534517793332372E-02 a 1186 1 17 2 11 + -5.9191948460177024E-01 a 1187 1 17 2 12 + 1.2750933232410862E+00 a 1188 1 17 2 13 + -1.5608383187707420E+00 a 1189 1 17 2 14 + -4.8452426559440576E-01 a 1190 1 17 2 15 + 5.6869904306512328E-02 a 1191 1 17 2 16 + -1.3745314092035921E+00 a 1192 1 17 2 17 + -9.3363971641325649E-01 a 1193 1 17 2 18 + 1.2301554196497246E+00 a 1194 1 17 2 19 + -2.4104104828665646E-01 a 1195 1 17 2 20 + 6.6198296290777559E-01 a 1196 1 17 2 21 + -1.5152727297809043E+00 a 1197 1 17 2 22 + -5.6537663778771396E-01 a 1198 1 17 2 23 + -4.0752023749644689E-01 a 1199 1 17 2 24 + -9.0608531726854380E-01 a 1200 1 17 2 25 + 2.8033128399492440E+00 a 1201 1 18 2 1 + -8.3666510516204506E-01 a 1202 1 18 2 2 + 4.7953835552796820E-01 a 1203 1 18 2 3 + 2.9366893922704856E-01 a 1204 1 18 2 4 + -1.3407438479056275E+00 a 1205 1 18 2 5 + 2.0149219645963756E-01 a 1206 1 18 2 6 + -7.1078447275601489E-02 a 1207 1 18 2 7 + 6.8753704488081457E-01 a 1208 1 18 2 8 + 1.0614745034105677E+00 a 1209 1 18 2 9 + -5.1972296801419360E-01 a 1210 1 18 2 10 + 4.2568809194098922E-01 a 1211 1 18 2 11 + 1.1283129901890967E+00 a 1212 1 18 2 12 + 3.2368449527546245E-01 a 1213 1 18 2 13 + -4.8104595431142377E-01 a 1214 1 18 2 14 + -4.4478850619894661E-01 a 1215 1 18 2 15 + 7.5342013209859982E-01 a 1216 1 18 2 16 + -7.5251058833923024E-01 a 1217 1 18 2 17 + -3.2851254846358019E-01 a 1218 1 18 2 18 + -5.8774560188315617E-01 a 1219 1 18 2 19 + -1.1508334029793323E+00 a 1220 1 18 2 20 + -1.1354296884739232E+00 a 1221 1 18 2 21 + -2.7200286001651858E-01 a 1222 1 18 2 22 + -3.8397527569339713E+00 a 1223 1 18 2 23 + 2.2605209148377950E-01 a 1224 1 18 2 24 + 1.1365846684759007E+00 a 1225 1 18 2 25 + -5.3912432672650032E+00 a 1226 1 19 2 1 + 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-1.3587513635268793E+00 a 1298 1 21 2 23 + 3.9463311556495906E-02 a 1299 1 21 2 24 + -4.6280624473662763E-01 a 1300 1 21 2 25 + 8.3725910272757709E+00 a 1301 1 22 2 1 + 1.2030400911595496E+00 a 1302 1 22 2 2 + 5.2723639396495003E-01 a 1303 1 22 2 3 + 2.4863416823271995E+00 a 1304 1 22 2 4 + 5.0656775645932173E-01 a 1305 1 22 2 5 + 7.8889662692367113E-01 a 1306 1 22 2 6 + 2.7467021112668549E-01 a 1307 1 22 2 7 + 3.5551997281423904E+00 a 1308 1 22 2 8 + -6.9074567194666425E-01 a 1309 1 22 2 9 + 9.2831069742658789E-01 a 1310 1 22 2 10 + -2.7305664188353734E-01 a 1311 1 22 2 11 + -1.6732686793215996E+00 a 1312 1 22 2 12 + -1.2508123463191103E+00 a 1313 1 22 2 13 + 1.4253551144285490E+00 a 1314 1 22 2 14 + -1.2730453204508483E+00 a 1315 1 22 2 15 + -5.6234386233504563E-01 a 1316 1 22 2 16 + 4.7348930208036427E-01 a 1317 1 22 2 17 + 1.4228359329011722E+00 a 1318 1 22 2 18 + -3.0896237212805277E-02 a 1319 1 22 2 19 + -7.7625773033108136E-01 a 1320 1 22 2 20 + 5.1571228251110171E-02 a 1321 1 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a 1392 1 25 2 17 + -9.8029709488119798E-01 a 1393 1 25 2 18 + 8.5017837869712165E-01 a 1394 1 25 2 19 + -2.9795775527520296E-01 a 1395 1 25 2 20 + 1.1940911570260535E+00 a 1396 1 25 2 21 + -4.1259772504588357E-02 a 1397 1 25 2 22 + 1.0619824936744515E+00 a 1398 1 25 2 23 + -6.5325825341918264E-01 a 1399 1 25 2 24 + 3.7575240210802421E+00 a 1400 1 25 2 25 + -1.0787018434494783E+01 b 1401 2 1 + -8.4067078142086771E-01 b 1402 2 2 + 9.3201271110229211E-01 b 1403 2 3 + -1.8318272256547821E+00 b 1404 2 4 + -2.1732436845179119E+00 b 1405 2 5 + -2.6390929073478930E+00 b 1406 2 6 + 3.7489748853957300E-01 b 1407 2 7 + -2.3789675524866163E+00 b 1408 2 8 + 2.7252644932624959E+00 b 1409 2 9 + 2.5100559841854970E+00 b 1410 2 10 + -2.4897033671113025E-01 b 1411 2 11 + 2.6913296692082476E+00 b 1412 2 12 + 5.8162695990329221E+00 b 1413 2 13 + -1.5170700889568940E+00 b 1414 2 14 + 4.2121259244130220E+00 b 1415 2 15 + 2.2987725066596130E+00 b 1416 2 16 + -7.1493650128731911E-01 b 1417 2 17 + -3.9961443472349811E-01 b 1418 2 18 + 7.8083705485664430E+00 b 1419 2 19 + -4.0462773256448170E-01 b 1420 2 20 + -1.4333029489891109E+00 b 1421 2 21 + -4.9517224038431467E+00 b 1422 2 22 + 1.0702867307710989E+01 b 1423 2 23 + -9.7535853921453985E-01 b 1424 2 24 + 5.3161969295054172E+00 b 1425 2 25 + -5.1941647295982207E-01 a 1426 2 1 3 1 + -7.7346657642095373E-01 a 1427 2 2 3 1 + 1.4003893583106508E+00 a 1428 2 3 3 1 + 8.9188080044914464E-01 a 1429 2 4 3 1 + -2.0147808233792022E+00 a 1430 2 5 3 1 + -1.8131831735812174E+00 a 1431 2 6 3 1 + 3.3217884596641700E+00 a 1432 2 7 3 1 + -1.2675289031787327E+00 a 1433 2 8 3 1 + -1.2791140359120716E+00 a 1434 2 9 3 1 + 1.9731828075446340E+00 a 1435 2 10 3 1 + -2.3928332883234411E+00 a 1436 2 11 3 1 + -1.1755085043375486E+00 a 1437 2 12 3 1 + 2.6525670286472951E+00 a 1438 2 13 3 1 + -2.4861988521743901E+00 a 1439 2 14 3 1 + 1.2534500349238071E+00 a 1440 2 15 3 1 + 2.8804282010183990E+00 a 1441 2 16 3 1 + -2.0327745898215275E+00 a 1442 2 17 3 1 + -1.1760164122204946E+00 a 1443 2 18 3 1 + -9.9841804355412322E-01 a 1444 2 19 3 1 + -1.8663330516323837E+00 a 1445 2 20 3 1 + 6.3266049836286531E-01 a 1446 2 21 3 1 + 1.2025500357718348E+00 a 1447 2 22 3 1 + 1.1367820678861495E-01 a 1448 2 23 3 1 + -2.6481374255863193E+00 a 1449 2 24 3 1 + 5.2166795947347921E-01 a 1450 2 25 3 1 + 4.8693043186011655E+00 b 1451 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/input.nn b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/input.nn new file mode 100644 index 000000000..fec40d823 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 5 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/scaling.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/weights.001.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/weights.001.data new file mode 100644 index 000000000..43e3d8b54 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 8.0735906881528685E-01 a 1 0 1 1 1 + 9.5152809695625749E+00 a 2 0 1 1 2 + -1.8673124920353958E+00 a 3 0 1 1 3 + -1.4921150418025073E+00 a 4 0 1 1 4 + -3.9945968342532328E+00 a 5 0 1 1 5 + -1.1074416181070816E+00 a 6 0 1 1 6 + -8.4736745825384985E-02 a 7 0 1 1 7 + -5.4341512156727241E+00 a 8 0 1 1 8 + -5.8213802300166471E+00 a 9 0 1 1 9 + -9.3232864143428140E-01 a 10 0 1 1 10 + 9.4051464983096933E-01 a 11 0 1 1 11 + 1.7642780626237231E-01 a 12 0 1 1 12 + 9.7517986791610696E+00 a 13 0 1 1 13 + 2.9539158665066676E+00 a 14 0 1 1 14 + 1.7093810383384478E+00 a 15 0 1 1 15 + 1.0154996294394310E+01 a 16 0 1 1 16 + -7.2127681789139253E-02 a 17 0 1 1 17 + -2.0614106967055527E+01 a 18 0 1 1 18 + -3.2730937942834100E+00 a 19 0 1 1 19 + 7.3574486307124261E+00 a 20 0 1 1 20 + -1.2573336324711589E+01 a 21 0 1 1 21 + 1.5435999352108219E+01 a 22 0 1 1 22 + -6.4337000760669802E+00 a 23 0 1 1 23 + 9.8401692918660355E-01 a 24 0 1 1 24 + 1.3728144317426196E+01 a 25 0 1 1 25 + 9.3235651745059460E+00 a 26 0 2 1 1 + -1.1173231687357539E+01 a 27 0 2 1 2 + -9.8812206162685108E+00 a 28 0 2 1 3 + -2.1144173918158575E+00 a 29 0 2 1 4 + -5.8439234346474258E+00 a 30 0 2 1 5 + -3.8094157459603570E+00 a 31 0 2 1 6 + -1.8789263517845893E+00 a 32 0 2 1 7 + 1.0916511830458633E+01 a 33 0 2 1 8 + 5.7408247251013584E+00 a 34 0 2 1 9 + 1.4841706445847695E+00 a 35 0 2 1 10 + 1.0725175452473208E+00 a 36 0 2 1 11 + -5.6356071594702666E+00 a 37 0 2 1 12 + -6.1544435998554308E+00 a 38 0 2 1 13 + 9.8440149431915867E+00 a 39 0 2 1 14 + 3.2101910062143904E+00 a 40 0 2 1 15 + -2.0314943775166537E+01 a 41 0 2 1 16 + -2.7905934417491189E+00 a 42 0 2 1 17 + 1.4609651154582657E+01 a 43 0 2 1 18 + -7.6025215250238460E+00 a 44 0 2 1 19 + -1.0434617416238824E+01 a 45 0 2 1 20 + 1.2113229768819849E+01 a 46 0 2 1 21 + -2.5328701403817806E+01 a 47 0 2 1 22 + 3.9748950152231033E+00 a 48 0 2 1 23 + -8.0530416565592038E+00 a 49 0 2 1 24 + -3.0837476019765631E+01 a 50 0 2 1 25 + -6.3004850759284858E+00 a 51 0 3 1 1 + -1.4592518744332171E+01 a 52 0 3 1 2 + 7.8472974691668780E+00 a 53 0 3 1 3 + 2.8446409920117994E+00 a 54 0 3 1 4 + 8.9933758722110753E+00 a 55 0 3 1 5 + 1.1180640068932336E+01 a 56 0 3 1 6 + -7.4760469057012244E+00 a 57 0 3 1 7 + 3.2348653773131124E+00 a 58 0 3 1 8 + 7.7876246830509936E+00 a 59 0 3 1 9 + -1.9768891841411238E+00 a 60 0 3 1 10 + -7.8530665145333831E+00 a 61 0 3 1 11 + 3.6321905549719040E+00 a 62 0 3 1 12 + -1.1131860825780580E+01 a 63 0 3 1 13 + -5.9100637776527076E+00 a 64 0 3 1 14 + 4.4540041182763321E+00 a 65 0 3 1 15 + -6.6273625192400187E+00 a 66 0 3 1 16 + -8.4597690419097005E-01 a 67 0 3 1 17 + 2.8940856451484706E+01 a 68 0 3 1 18 + 1.3623860998519875E+01 a 69 0 3 1 19 + -5.5434330054787910E+00 a 70 0 3 1 20 + 1.3768140492902699E+01 a 71 0 3 1 21 + -1.8825381808396752E+01 a 72 0 3 1 22 + -2.7226015700575328E+00 a 73 0 3 1 23 + 5.1892837917439660E-01 a 74 0 3 1 24 + -1.3292714352526650E+01 a 75 0 3 1 25 + -2.3684232693654632E+01 a 76 0 4 1 1 + 1.5513542956783787E+01 a 77 0 4 1 2 + 1.3155869609952108E+01 a 78 0 4 1 3 + 3.3152040060593038E+00 a 79 0 4 1 4 + 9.0839537674798461E+00 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-6.1375361984584398E-01 a 1366 2 16 3 1 + 1.4444159247106247E+00 a 1367 2 17 3 1 + -7.0626293034546983E-01 a 1368 2 18 3 1 + 1.1596861804550633E+00 a 1369 2 19 3 1 + 1.5406302730642631E+00 a 1370 2 20 3 1 + -2.9512515221010136E+00 a 1371 2 21 3 1 + -1.3403717278838181E+00 a 1372 2 22 3 1 + 1.7649424192273069E+00 a 1373 2 23 3 1 + -1.4177429126335237E+00 a 1374 2 24 3 1 + -4.3776020658348918E+00 a 1375 2 25 3 1 + 5.3081836905455138E+00 b 1376 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/weights.008.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/weights.008.data new file mode 100644 index 000000000..ab4ba5012 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-2/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 1.9310689800083218E+00 a 1 0 1 1 1 + 2.7866368096319878E+00 a 2 0 1 1 2 + -3.5842826060470485E+00 a 3 0 1 1 3 + 7.4923269988331151E+00 a 4 0 1 1 4 + 2.6234434512770681E+00 a 5 0 1 1 5 + -1.0769124235595007E-01 a 6 0 1 1 6 + 9.6750494602273278E+00 a 7 0 1 1 7 + 7.1677326741947898E+00 a 8 0 1 1 8 + -1.0960777810809439E+00 a 9 0 1 1 9 + 3.3255299692237563E+00 a 10 0 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2 17 + -3.9532863229960657E-01 b 1418 2 18 + -2.8011453892948244E+00 b 1419 2 19 + -4.3675650129211058E-01 b 1420 2 20 + -1.3865105365487211E+00 b 1421 2 21 + 2.2412979880115818E+00 b 1422 2 22 + 5.6986251497735074E-01 b 1423 2 23 + 2.5232300150989957E+00 b 1424 2 24 + 1.5708858008248305E+00 b 1425 2 25 + -6.0378287477637915E-01 a 1426 2 1 3 1 + -3.6174071850867748E+00 a 1427 2 2 3 1 + -2.5546120960393166E+00 a 1428 2 3 3 1 + -6.9157239462323039E-01 a 1429 2 4 3 1 + -1.8539412421475314E+00 a 1430 2 5 3 1 + 2.3567595565689405E+00 a 1431 2 6 3 1 + 5.6118582315873367E-01 a 1432 2 7 3 1 + 2.7455281500956521E+00 a 1433 2 8 3 1 + 2.2396714408860228E+00 a 1434 2 9 3 1 + -4.7936367432201349E-01 a 1435 2 10 3 1 + 1.2254002995543070E+00 a 1436 2 11 3 1 + 1.5008106776987962E+00 a 1437 2 12 3 1 + 1.0649317906855518E+00 a 1438 2 13 3 1 + 3.0727148932116904E-01 a 1439 2 14 3 1 + 3.2372855778283007E+00 a 1440 2 15 3 1 + 3.6047222305006081E+00 a 1441 2 16 3 1 + -1.7069580766489008E+00 a 1442 2 17 3 1 + -1.0085254343533201E+00 a 1443 2 18 3 1 + 8.5404763593463684E-01 a 1444 2 19 3 1 + -9.0338409555446197E-01 a 1445 2 20 3 1 + -1.8681821350398085E+00 a 1446 2 21 3 1 + 1.7346251702417887E+00 a 1447 2 22 3 1 + 1.4780200461697170E+00 a 1448 2 23 3 1 + -1.7985057285501229E+00 a 1449 2 24 3 1 + 1.5277008304103452E+00 a 1450 2 25 3 1 + 2.6540918440603889E+00 b 1451 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/input.nn b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/input.nn new file mode 100644 index 000000000..8e3acb882 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 3 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/scaling.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/weights.001.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/weights.001.data new file mode 100644 index 000000000..4bccec326 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -5.3635858095047553E+00 a 1 0 1 1 1 + 1.3441005979509107E+01 a 2 0 1 1 2 + 2.2276685558767415E+00 a 3 0 1 1 3 + -1.7916455715873038E+01 a 4 0 1 1 4 + 1.1059533904557046E+00 a 5 0 1 1 5 + 1.3750341731979658E+01 a 6 0 1 1 6 + -2.2885860800062073E+01 a 7 0 1 1 7 + 6.5420981165931460E+00 a 8 0 1 1 8 + 5.1487774921415846E-02 a 9 0 1 1 9 + 4.9510952398612629E+00 a 10 0 1 1 10 + -6.0435296509025447E+00 a 11 0 1 1 11 + -4.6704570482316967E+00 a 12 0 1 1 12 + 3.6951629269619772E+00 a 13 0 1 1 13 + -3.1023840971824130E+00 a 14 0 1 1 14 + 3.9973850461434584E+00 a 15 0 1 1 15 + -5.8646084040037616E-01 a 16 0 1 1 16 + 2.6962717614467828E+00 a 17 0 1 1 17 + -7.6413452121324541E+00 a 18 0 1 1 18 + -1.0603927553385135E+00 a 19 0 1 1 19 + 2.6685417898377199E+01 a 20 0 1 1 20 + 9.4976655743302025E+00 a 21 0 1 1 21 + 1.5175199727683101E+01 a 22 0 1 1 22 + -6.7256483694253832E+00 a 23 0 1 1 23 + -7.6470743968117576E+00 a 24 0 1 1 24 + -1.3145876468614007E+01 a 25 0 1 1 25 + -2.8538538184060989E+00 a 26 0 2 1 1 + -1.3423877794139491E+01 a 27 0 2 1 2 + 7.3072775296299906E+00 a 28 0 2 1 3 + 1.6803938602922447E+01 a 29 0 2 1 4 + 5.4398340727554952E+00 a 30 0 2 1 5 + -3.1765842356668261E-01 a 31 0 2 1 6 + 2.0848786483216330E+01 a 32 0 2 1 7 + -1.2165897975839208E+00 a 33 0 2 1 8 + 5.3417326949303154E+00 a 34 0 2 1 9 + -3.9566885093863419E-01 a 35 0 2 1 10 + -1.5100301551684656E-01 a 36 0 2 1 11 + -6.8447917201654107E+00 a 37 0 2 1 12 + -9.3002996623845169E-01 a 38 0 2 1 13 + -8.7134875699264587E+00 a 39 0 2 1 14 + -3.0228199335216771E-01 a 40 0 2 1 15 + -5.1799237276145922E+00 a 41 0 2 1 16 + 1.6018986685096934E+00 a 42 0 2 1 17 + 6.6649889044652788E+00 a 43 0 2 1 18 + 3.9212830592959458E+00 a 44 0 2 1 19 + -3.7572739544423769E+01 a 45 0 2 1 20 + -1.0725963372724053E+01 a 46 0 2 1 21 + -1.2085627259181415E+01 a 47 0 2 1 22 + 4.6701393101239685E-01 a 48 0 2 1 23 + 1.7838978089985074E+00 a 49 0 2 1 24 + -1.5838368912388352E+00 a 50 0 2 1 25 + 1.6300207520678487E+00 a 51 0 3 1 1 + -1.9170723303245737E+01 a 52 0 3 1 2 + -7.6223653776121187E+00 a 53 0 3 1 3 + 2.5265073832062683E+01 a 54 0 3 1 4 + 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1.1547453454248406E+00 a 1366 2 16 3 1 + 2.0068534582667352E+00 a 1367 2 17 3 1 + -6.9839981349303137E-01 a 1368 2 18 3 1 + 2.8803407037315041E+00 a 1369 2 19 3 1 + -3.1594083637054032E-01 a 1370 2 20 3 1 + 2.1870014002827936E+00 a 1371 2 21 3 1 + 3.2984758310978282E+00 a 1372 2 22 3 1 + 1.8925049525720037E+00 a 1373 2 23 3 1 + 5.7567976636907692E-01 a 1374 2 24 3 1 + 1.6192133181511468E+00 a 1375 2 25 3 1 + 9.7279991973533484E+00 b 1376 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/weights.008.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/weights.008.data new file mode 100644 index 000000000..d0f957626 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-3/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 8.8007181890239696E+00 a 1 0 1 1 1 + 7.3308306202561839E+00 a 2 0 1 1 2 + -8.4945101010747628E+00 a 3 0 1 1 3 + 8.2355218276776365E-01 a 4 0 1 1 4 + 2.5831854850786131E+00 a 5 0 1 1 5 + -6.3619413400795963E+00 a 6 0 1 1 6 + 1.3939309317818589E+00 a 7 0 1 1 7 + 1.2279791968682868E+01 a 8 0 1 1 8 + 3.7943671207490368E+00 a 9 0 1 1 9 + -1.3094047874856554E+00 a 10 0 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-2.6487949953377923E+00 a 1321 1 22 2 21 + 6.1559089414659263E-02 a 1322 1 22 2 22 + -2.6867855854070162E+00 a 1323 1 22 2 23 + 1.9673707777162272E-01 a 1324 1 22 2 24 + 3.9456812730083241E-01 a 1325 1 22 2 25 + 5.4748177730708070E-01 a 1326 1 23 2 1 + 7.5994939278863649E-01 a 1327 1 23 2 2 + 1.0940755560159596E+00 a 1328 1 23 2 3 + -2.7374624134122078E-01 a 1329 1 23 2 4 + -5.3038766596348230E-01 a 1330 1 23 2 5 + -1.5836440379974377E+00 a 1331 1 23 2 6 + -2.5596666303519968E+00 a 1332 1 23 2 7 + -2.5024658448486448E-01 a 1333 1 23 2 8 + 1.3081422194115913E+00 a 1334 1 23 2 9 + -1.2411164549610987E+00 a 1335 1 23 2 10 + 1.4169038083010177E-01 a 1336 1 23 2 11 + 1.7833378736778743E-01 a 1337 1 23 2 12 + 8.9171203227508378E-02 a 1338 1 23 2 13 + -1.3307327316347473E+00 a 1339 1 23 2 14 + -2.6360256753505107E+00 a 1340 1 23 2 15 + 8.3884678375811617E-01 a 1341 1 23 2 16 + 1.0026019354644438E+00 a 1342 1 23 2 17 + 1.6362390204739865E+00 a 1343 1 23 2 18 + 1.2575881377847184E-01 a 1344 1 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a 1368 1 24 2 18 + -3.5613946013071562E-01 a 1369 1 24 2 19 + -6.4217001901408588E-01 a 1370 1 24 2 20 + -2.1431784940914070E-01 a 1371 1 24 2 21 + 3.2924911058473250E-01 a 1372 1 24 2 22 + 3.5195204361624488E-02 a 1373 1 24 2 23 + -8.8156855166036496E-01 a 1374 1 24 2 24 + 6.1756520787454909E-02 a 1375 1 24 2 25 + 1.2872439983074695E+00 a 1376 1 25 2 1 + -3.4415387442238049E-01 a 1377 1 25 2 2 + -3.7348494140420081E-02 a 1378 1 25 2 3 + -1.3987270481067060E-01 a 1379 1 25 2 4 + -1.3033551585644065E-01 a 1380 1 25 2 5 + 1.1458684137006618E+00 a 1381 1 25 2 6 + -1.4803262702630743E-01 a 1382 1 25 2 7 + 9.7901969419147616E-01 a 1383 1 25 2 8 + -3.8184284857089978E-01 a 1384 1 25 2 9 + 1.0947289224871565E-01 a 1385 1 25 2 10 + -1.4394767511803284E+00 a 1386 1 25 2 11 + 1.0561724743974620E-01 a 1387 1 25 2 12 + -2.0778429069668394E+00 a 1388 1 25 2 13 + 9.9324008969519750E-01 a 1389 1 25 2 14 + -1.5039226977687845E+00 a 1390 1 25 2 15 + 1.2566297416306540E+00 a 1391 1 25 2 16 + -3.0412577320687237E+00 a 1392 1 25 2 17 + -1.5998716946778364E+00 a 1393 1 25 2 18 + 1.1669683961131780E-01 a 1394 1 25 2 19 + 5.4407361824809464E-01 a 1395 1 25 2 20 + -8.7444589022769259E-01 a 1396 1 25 2 21 + 1.0824652638887801E-01 a 1397 1 25 2 22 + -2.2642630539931039E+00 a 1398 1 25 2 23 + 4.9400783858458058E-01 a 1399 1 25 2 24 + 5.6131284628175404E-01 a 1400 1 25 2 25 + 4.5412384914721207E+00 b 1401 2 1 + -2.9653410371887019E+00 b 1402 2 2 + 5.0436166095608992E-01 b 1403 2 3 + -1.8247416913246203E-02 b 1404 2 4 + 1.4469353597054557E+00 b 1405 2 5 + 2.0847799636182298E+00 b 1406 2 6 + 1.4726340899954954E-01 b 1407 2 7 + 2.7407678035090846E+00 b 1408 2 8 + -2.7252444039643420E+00 b 1409 2 9 + 4.0448125452942234E+00 b 1410 2 10 + -2.3887510347747778E-01 b 1411 2 11 + 1.9000474002032670E+00 b 1412 2 12 + 1.3055396114139075E+00 b 1413 2 13 + 6.0380174519314496E+00 b 1414 2 14 + -2.9198277398759864E+00 b 1415 2 15 + 3.4345734507969556E+00 b 1416 2 16 + 1.0911326974261639E+00 b 1417 2 17 + 5.0426835962878036E-01 b 1418 2 18 + -3.6133393207687087E-01 b 1419 2 19 + -2.6363460780349146E+00 b 1420 2 20 + -1.8113443084695491E+00 b 1421 2 21 + -6.2062988791563474E-02 b 1422 2 22 + -4.9703517463724465E+00 b 1423 2 23 + 6.1392626974241582E-01 b 1424 2 24 + 3.0010968420207362E-01 b 1425 2 25 + -1.5618581221163899E+00 a 1426 2 1 3 1 + -1.8075223601596959E+00 a 1427 2 2 3 1 + 3.2487197475849015E+00 a 1428 2 3 3 1 + 2.4900010309615492E+00 a 1429 2 4 3 1 + 6.1208834561973435E-01 a 1430 2 5 3 1 + 1.4043142544498268E+00 a 1431 2 6 3 1 + 2.2013342220343586E+00 a 1432 2 7 3 1 + 2.4195832142490157E+00 a 1433 2 8 3 1 + 1.6474647783252505E+00 a 1434 2 9 3 1 + -1.3030043431769469E+00 a 1435 2 10 3 1 + -1.4144972405741878E+00 a 1436 2 11 3 1 + 6.2079142049316893E-01 a 1437 2 12 3 1 + 5.8389652223627631E-01 a 1438 2 13 3 1 + 1.5747551418866641E+00 a 1439 2 14 3 1 + 1.0826311158862307E+00 a 1440 2 15 3 1 + 9.4578455632005165E-01 a 1441 2 16 3 1 + -7.0650173935500038E-01 a 1442 2 17 3 1 + -1.1558637493014572E+00 a 1443 2 18 3 1 + -1.4147071576112797E+00 a 1444 2 19 3 1 + 4.1799886259067041E+00 a 1445 2 20 3 1 + -1.4648460799940786E+00 a 1446 2 21 3 1 + 1.0925344979591425E+00 a 1447 2 22 3 1 + -1.6064736404452395E+00 a 1448 2 23 3 1 + 1.7670977416160969E+00 a 1449 2 24 3 1 + 2.2993364529270632E+00 a 1450 2 25 3 1 + 4.8639995980227475E+00 b 1451 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/input.nn b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/input.nn new file mode 100644 index 000000000..8785a796b --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 6 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/scaling.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/weights.001.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/weights.001.data new file mode 100644 index 000000000..7015b1644 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 1.8233981237145457E+01 a 1 0 1 1 1 + -9.0034153643601087E+00 a 2 0 1 1 2 + -3.6287807051679049E+00 a 3 0 1 1 3 + 8.6633923517147249E+00 a 4 0 1 1 4 + -8.4482808863848504E+00 a 5 0 1 1 5 + 4.2499626696327617E+00 a 6 0 1 1 6 + -2.6236652478406355E+00 a 7 0 1 1 7 + -7.6648699012461305E+00 a 8 0 1 1 8 + -1.2264878148955964E+00 a 9 0 1 1 9 + 1.6467360773935806E+00 a 10 0 1 1 10 + -7.0633481635984383E+00 a 11 0 1 1 11 + 6.0736467658151412E+00 a 12 0 1 1 12 + 3.6609665071342077E+00 a 13 0 1 1 13 + 4.9290917817774265E+00 a 14 0 1 1 14 + 1.8143060699460622E+00 a 15 0 1 1 15 + 1.9929721896302335E-01 a 16 0 1 1 16 + 8.2203314290751255E+00 a 17 0 1 1 17 + -3.1497489354354191E+00 a 18 0 1 1 18 + -4.6972320899204885E+00 a 19 0 1 1 19 + -7.1470117789383254E+00 a 20 0 1 1 20 + 1.2013306487147958E+01 a 21 0 1 1 21 + -5.7489045419078799E+00 a 22 0 1 1 22 + -8.5060257415157565E+00 a 23 0 1 1 23 + -3.4537271888006646E+00 a 24 0 1 1 24 + -1.7516769721813579E+00 a 25 0 1 1 25 + -2.0152477766555918E+01 a 26 0 2 1 1 + 1.3335904899258573E+01 a 27 0 2 1 2 + 4.6255499643767228E-01 a 28 0 2 1 3 + -6.7078706876642924E+00 a 29 0 2 1 4 + 2.4808486593816967E+00 a 30 0 2 1 5 + -1.3231405174642035E+00 a 31 0 2 1 6 + 1.1716856718581722E+01 a 32 0 2 1 7 + 1.5129822687198573E+01 a 33 0 2 1 8 + 6.6989280434779825E+00 a 34 0 2 1 9 + -3.1127122930086033E+00 a 35 0 2 1 10 + 6.9414622902724279E+00 a 36 0 2 1 11 + -5.4369812187259647E+00 a 37 0 2 1 12 + -5.1773418231846122E+00 a 38 0 2 1 13 + 8.0538759926564634E+00 a 39 0 2 1 14 + -5.6534344232023273E+00 a 40 0 2 1 15 + 7.4446613334527463E+00 a 41 0 2 1 16 + -1.0419412021377207E+01 a 42 0 2 1 17 + -8.6559125599632381E-01 a 43 0 2 1 18 + 1.5946757776833946E+01 a 44 0 2 1 19 + 1.0637546713830215E+01 a 45 0 2 1 20 + -8.7037032843382498E+00 a 46 0 2 1 21 + 1.2016307956496059E+01 a 47 0 2 1 22 + 1.1310209487587329E+01 a 48 0 2 1 23 + 3.9248806911907375E+00 a 49 0 2 1 24 + -1.1525909263807659E+00 a 50 0 2 1 25 + -1.4043010138289510E+01 a 51 0 3 1 1 + 4.9560188951226429E+00 a 52 0 3 1 2 + 1.2001733949404674E+01 a 53 0 3 1 3 + -1.3321122206076303E+01 a 54 0 3 1 4 + 9.6192697620583676E+00 a 55 0 3 1 5 + -8.5862295355314426E+00 a 56 0 3 1 6 + -4.6462261548486833E-01 a 57 0 3 1 7 + 7.5993149212596496E+00 a 58 0 3 1 8 + 1.0939414337060598E+00 a 59 0 3 1 9 + 1.7307802074097693E+00 a 60 0 3 1 10 + 7.9900916388897718E+00 a 61 0 3 1 11 + 1.7392492969482403E+00 a 62 0 3 1 12 + -1.7239557823928462E+00 a 63 0 3 1 13 + -1.4171448455172865E+01 a 64 0 3 1 14 + -9.2001780590205868E+00 a 65 0 3 1 15 + -3.8456832196658510E+00 a 66 0 3 1 16 + -7.4746968299509842E+00 a 67 0 3 1 17 + 8.7163425378162565E+00 a 68 0 3 1 18 + 3.7785535002701649E+00 a 69 0 3 1 19 + 1.1845277201652875E+01 a 70 0 3 1 20 + -1.4935570087943615E+01 a 71 0 3 1 21 + 6.2443523442987052E+00 a 72 0 3 1 22 + 1.4760379226481685E+01 a 73 0 3 1 23 + 5.0666614202822258E+00 a 74 0 3 1 24 + -3.1165070170126830E-01 a 75 0 3 1 25 + 2.3027856968815730E+01 a 76 0 4 1 1 + -1.7345627010673837E+01 a 77 0 4 1 2 + -5.9001470695993830E-01 a 78 0 4 1 3 + 8.8910037056970133E+00 a 79 0 4 1 4 + 2.6982040426164033E+00 a 80 0 4 1 5 + 3.4108113080673452E+00 a 81 0 4 1 6 + -4.7356217178132409E+00 a 82 0 4 1 7 + -2.4629107054269742E+01 a 83 0 4 1 8 + -1.7738961599918809E+01 a 84 0 4 1 9 + 2.3715475661017935E+00 a 85 0 4 1 10 + -1.2805823473488884E+01 a 86 0 4 1 11 + -8.1322430313252603E-01 a 87 0 4 1 12 + 1.6946181690944950E+00 a 88 0 4 1 13 + -1.0348342387270721E+01 a 89 0 4 1 14 + 1.3134916679887624E+01 a 90 0 4 1 15 + -1.4811150656584694E+01 a 91 0 4 1 16 + 1.9740079967544766E+01 a 92 0 4 1 17 + 4.4466196808431597E+00 a 93 0 4 1 18 + -3.0227561492963435E+01 a 94 0 4 1 19 + -1.6638188456962194E+01 a 95 0 4 1 20 + 6.1498836840582616E+00 a 96 0 4 1 21 + -1.8247875898466106E+01 a 97 0 4 1 22 + -2.7552093014994089E+01 a 98 0 4 1 23 + -1.2042309109948460E+01 a 99 0 4 1 24 + 4.4042506020249075E+00 a 100 0 4 1 25 + -3.2343264740874185E+00 a 101 0 5 1 1 + 5.2591574364652862E+00 a 102 0 5 1 2 + -2.2399532530983631E+01 a 103 0 5 1 3 + 1.0892329294554346E+01 a 104 0 5 1 4 + -1.0320990852971672E+01 a 105 0 5 1 5 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-5.5453654017495746E-01 a 1366 2 16 3 1 + -3.1116756603682239E-01 a 1367 2 17 3 1 + -4.3010578488980361E-01 a 1368 2 18 3 1 + -6.7496986789315039E-01 a 1369 2 19 3 1 + 8.4055357859263091E-01 a 1370 2 20 3 1 + -1.5138345024815907E+00 a 1371 2 21 3 1 + -1.8429323116157763E+00 a 1372 2 22 3 1 + -1.3943055406282914E+00 a 1373 2 23 3 1 + -3.0972907339556839E+00 a 1374 2 24 3 1 + -4.7728668336776164E-01 a 1375 2 25 3 1 + 7.5345836198461500E+00 b 1376 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/weights.008.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/weights.008.data new file mode 100644 index 000000000..cc81cc4a4 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-4/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -1.2257274614949949E+01 a 1 0 1 1 1 + 6.6396269618746526E+00 a 2 0 1 1 2 + 9.3911773030455965E+00 a 3 0 1 1 3 + 4.5455500026545756E+00 a 4 0 1 1 4 + -1.7511808228387686E+01 a 5 0 1 1 5 + -1.4122284649648442E+01 a 6 0 1 1 6 + -3.6301496962067503E-01 a 7 0 1 1 7 + -1.8336679859401602E+01 a 8 0 1 1 8 + -2.9141225955849158E+01 a 9 0 1 1 9 + 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1 21 2 22 + -6.1421875884649857E-01 a 1298 1 21 2 23 + -4.7659220458179125E-01 a 1299 1 21 2 24 + -1.3032193274083319E+00 a 1300 1 21 2 25 + 5.6584155745295661E-01 a 1301 1 22 2 1 + 3.2659077000063768E+00 a 1302 1 22 2 2 + -5.6419508558677028E-03 a 1303 1 22 2 3 + -6.8720531444171895E+00 a 1304 1 22 2 4 + 8.2650097528974165E+00 a 1305 1 22 2 5 + -3.1954172481966965E+00 a 1306 1 22 2 6 + -2.3799876276323226E-01 a 1307 1 22 2 7 + -1.7830194670587802E+00 a 1308 1 22 2 8 + 6.5468206505806252E+00 a 1309 1 22 2 9 + -2.6867080626570394E+00 a 1310 1 22 2 10 + 3.3987994026180051E+00 a 1311 1 22 2 11 + -1.2588147407087879E+01 a 1312 1 22 2 12 + 1.2695285575310091E+00 a 1313 1 22 2 13 + -1.1337161650716427E+00 a 1314 1 22 2 14 + 3.1821587995193785E+00 a 1315 1 22 2 15 + -1.1329609163688414E+00 a 1316 1 22 2 16 + -1.7204484232089876E-01 a 1317 1 22 2 17 + -2.3976476254668930E-01 a 1318 1 22 2 18 + 3.1263670963034835E+00 a 1319 1 22 2 19 + 3.1319339953997316E-01 a 1320 1 22 2 20 + 4.1106088378997585E+00 a 1321 1 22 2 21 + -3.2218777541927213E+00 a 1322 1 22 2 22 + 4.6613063918084583E+00 a 1323 1 22 2 23 + -4.8241789628549299E+00 a 1324 1 22 2 24 + 4.5835636540851937E-01 a 1325 1 22 2 25 + 2.1767318060194225E+00 a 1326 1 23 2 1 + 4.5016560215951090E-01 a 1327 1 23 2 2 + 2.6692304838382266E+00 a 1328 1 23 2 3 + -4.9206026477532860E-01 a 1329 1 23 2 4 + 2.2725626893777542E+00 a 1330 1 23 2 5 + -2.7858361415758592E+00 a 1331 1 23 2 6 + -1.9735511976692126E+00 a 1332 1 23 2 7 + 8.3264338213169820E-01 a 1333 1 23 2 8 + -4.6637781315554498E+00 a 1334 1 23 2 9 + 2.6970473277764534E-01 a 1335 1 23 2 10 + -2.1985157171876888E+00 a 1336 1 23 2 11 + -6.4331117956880357E+00 a 1337 1 23 2 12 + 7.9250648453536049E-02 a 1338 1 23 2 13 + -1.0636077410618734E+00 a 1339 1 23 2 14 + 3.5219466494191836E+00 a 1340 1 23 2 15 + 1.5226810011355361E+00 a 1341 1 23 2 16 + -1.0876890059523214E+00 a 1342 1 23 2 17 + 2.3580813791980484E+00 a 1343 1 23 2 18 + -1.5778577148930486E+01 a 1344 1 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a 1368 1 24 2 18 + 4.0964636103872270E+00 a 1369 1 24 2 19 + 1.5443609937081013E+00 a 1370 1 24 2 20 + -3.4888327444408340E-01 a 1371 1 24 2 21 + -2.0853284187334622E+00 a 1372 1 24 2 22 + 6.0985390029869813E-01 a 1373 1 24 2 23 + -2.1772210494070676E-01 a 1374 1 24 2 24 + -3.8230579623870709E-01 a 1375 1 24 2 25 + -1.5398732756666129E+00 a 1376 1 25 2 1 + 5.7841349336457626E-01 a 1377 1 25 2 2 + 6.5009685861774591E-01 a 1378 1 25 2 3 + -3.3662804384297473E-01 a 1379 1 25 2 4 + -7.6758958274441713E-01 a 1380 1 25 2 5 + 1.5755822863895044E+00 a 1381 1 25 2 6 + -5.6543142307549532E-01 a 1382 1 25 2 7 + -1.2074894984225566E+00 a 1383 1 25 2 8 + -1.1287104657082434E+00 a 1384 1 25 2 9 + -5.5441439934879799E+00 a 1385 1 25 2 10 + -9.1575385131110243E-01 a 1386 1 25 2 11 + -4.1126658725965221E-01 a 1387 1 25 2 12 + -7.8241734267070173E-01 a 1388 1 25 2 13 + -9.3556050600989999E-03 a 1389 1 25 2 14 + -1.1121142475434236E+00 a 1390 1 25 2 15 + -1.8095512637451713E-01 a 1391 1 25 2 16 + 8.0959760494591637E-01 a 1392 1 25 2 17 + 1.0550157593528544E+00 a 1393 1 25 2 18 + -2.4265244821991339E-01 a 1394 1 25 2 19 + 1.5693715255332967E+00 a 1395 1 25 2 20 + 6.5286093956493096E-01 a 1396 1 25 2 21 + -1.0600990528694398E+00 a 1397 1 25 2 22 + -2.2601061969709298E-02 a 1398 1 25 2 23 + -7.2660650614734723E-01 a 1399 1 25 2 24 + -1.5433383157964646E+00 a 1400 1 25 2 25 + 1.0507741878921566E+01 b 1401 2 1 + 4.8591029658888019E+00 b 1402 2 2 + -2.7841305761710524E+00 b 1403 2 3 + 1.5637338243645411E+00 b 1404 2 4 + 7.0577558585622118E+00 b 1405 2 5 + 3.9206340895413545E+00 b 1406 2 6 + 6.9531644507431158E+00 b 1407 2 7 + -1.5213632968664726E-02 b 1408 2 8 + -7.4210669692275438E-02 b 1409 2 9 + -1.5351228240423465E+00 b 1410 2 10 + -3.1918650864102895E+00 b 1411 2 11 + 1.9616741705265703E+00 b 1412 2 12 + -1.1138557498241857E+00 b 1413 2 13 + 7.4550156569028987E+00 b 1414 2 14 + -3.1324058298499635E-01 b 1415 2 15 + 3.5620237687032437E+00 b 1416 2 16 + 3.2815890535395803E-01 b 1417 2 17 + 6.0675951192234057E-01 b 1418 2 18 + -2.5561959547126595E+01 b 1419 2 19 + 2.0172795741627310E+00 b 1420 2 20 + 3.1033460629468306E+00 b 1421 2 21 + 9.5696128243167677E-01 b 1422 2 22 + -1.5587851124219840E+00 b 1423 2 23 + 4.0799277616674248E+00 b 1424 2 24 + 9.6145720262619587E+00 b 1425 2 25 + 9.4213384902820807E-01 a 1426 2 1 3 1 + 1.9338799400556128E+00 a 1427 2 2 3 1 + 2.3329492387149382E+00 a 1428 2 3 3 1 + 1.0745727758789856E+00 a 1429 2 4 3 1 + 1.7631070166346863E+00 a 1430 2 5 3 1 + 7.4061804472601995E+00 a 1431 2 6 3 1 + 8.2771563222838007E-01 a 1432 2 7 3 1 + 1.0298694254798346E+00 a 1433 2 8 3 1 + -1.1178664021834044E+00 a 1434 2 9 3 1 + -6.8069854488158228E+00 a 1435 2 10 3 1 + -2.4797335823443571E+00 a 1436 2 11 3 1 + 9.0313791591720827E-01 a 1437 2 12 3 1 + 1.7743397874163778E+00 a 1438 2 13 3 1 + -2.7383792076183289E+00 a 1439 2 14 3 1 + 3.1812137432444827E-02 a 1440 2 15 3 1 + -2.5486545159081220E+00 a 1441 2 16 3 1 + -6.7244435781283651E-01 a 1442 2 17 3 1 + -1.1474629583514764E+00 a 1443 2 18 3 1 + -4.9893630377414011E-01 a 1444 2 19 3 1 + 2.3876234015447220E+00 a 1445 2 20 3 1 + 1.2905847297095652E+00 a 1446 2 21 3 1 + 6.2353569272028873E+00 a 1447 2 22 3 1 + -3.7433057697902847E+00 a 1448 2 23 3 1 + 2.7268896100558799E+00 a 1449 2 24 3 1 + -2.3742852835735562E+00 a 1450 2 25 3 1 + 3.7672918100097195E+00 b 1451 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/input.nn b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/input.nn new file mode 100644 index 000000000..85000d6cd --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 8 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/scaling.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/weights.001.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/weights.001.data new file mode 100644 index 000000000..4fcf3487c --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 4.9726415593751199E+00 a 1 0 1 1 1 + -9.2729644212862450E+00 a 2 0 1 1 2 + -1.3158907918332433E+01 a 3 0 1 1 3 + -1.4250428535537396E+00 a 4 0 1 1 4 + -6.7218142624626092E+00 a 5 0 1 1 5 + 1.1960594225946396E+01 a 6 0 1 1 6 + -2.3049695742979099E+00 a 7 0 1 1 7 + 7.4735589634570205E+00 a 8 0 1 1 8 + 5.1581252493871386E+00 a 9 0 1 1 9 + 4.1294190021240746E+00 a 10 0 1 1 10 + 6.9205686773021267E+00 a 11 0 1 1 11 + -2.4740248003671796E+00 a 12 0 1 1 12 + 5.2917229005789990E+00 a 13 0 1 1 13 + -4.7168553415729635E+00 a 14 0 1 1 14 + -1.4500234519754565E+01 a 15 0 1 1 15 + -1.8786145277686380E+01 a 16 0 1 1 16 + 8.0195716564543158E+00 a 17 0 1 1 17 + 1.3091342172653670E+01 a 18 0 1 1 18 + 1.1413852355750036E+00 a 19 0 1 1 19 + 3.6351409713681750E+00 a 20 0 1 1 20 + 5.9092260891927340E-01 a 21 0 1 1 21 + -1.0059540239536659E+01 a 22 0 1 1 22 + -1.3274699007785062E+00 a 23 0 1 1 23 + -9.8113391666275813E+00 a 24 0 1 1 24 + 9.8875766549245689E+00 a 25 0 1 1 25 + 3.4814717192467888E+00 a 26 0 2 1 1 + 9.9394554745702379E+00 a 27 0 2 1 2 + 1.6111168527865857E+01 a 28 0 2 1 3 + -1.4132716420272901E+01 a 29 0 2 1 4 + 1.1510382161764817E+01 a 30 0 2 1 5 + -1.3686455185535024E+01 a 31 0 2 1 6 + -1.4407144686179040E+01 a 32 0 2 1 7 + 5.4884778965987735E+00 a 33 0 2 1 8 + -1.4822612451781238E+01 a 34 0 2 1 9 + -1.2263883222598741E+01 a 35 0 2 1 10 + -1.4163669143484718E+01 a 36 0 2 1 11 + -3.5436351280179976E+00 a 37 0 2 1 12 + -3.4903054394157840E-01 a 38 0 2 1 13 + 1.0818698668887696E+00 a 39 0 2 1 14 + 1.9518429061338104E+01 a 40 0 2 1 15 + 3.1598252506070100E+01 a 41 0 2 1 16 + -3.3516884432564420E-01 a 42 0 2 1 17 + 2.9957917738963609E+00 a 43 0 2 1 18 + -2.0350522063669541E+00 a 44 0 2 1 19 + -8.2696025214123559E+00 a 45 0 2 1 20 + 3.4695612759913930E-01 a 46 0 2 1 21 + 7.4231284892961238E+00 a 47 0 2 1 22 + 4.2751778150184556E+00 a 48 0 2 1 23 + 1.3638410805733798E+01 a 49 0 2 1 24 + -2.0841472561956390E+01 a 50 0 2 1 25 + -4.1570629238331307E+00 a 51 0 3 1 1 + 1.5591732344969106E+01 a 52 0 3 1 2 + 1.8990853240862727E+01 a 53 0 3 1 3 + 1.3826112751756995E+01 a 54 0 3 1 4 + 1.3592830957757528E+01 a 55 0 3 1 5 + -1.0765148393378480E+01 a 56 0 3 1 6 + 1.5952183928830492E+00 a 57 0 3 1 7 + -2.1115018339983607E+01 a 58 0 3 1 8 + -5.4358107289072741E+00 a 59 0 3 1 9 + -2.4507038473945064E+00 a 60 0 3 1 10 + -1.3931681996250735E+01 a 61 0 3 1 11 + 9.0688657119522205E+00 a 62 0 3 1 12 + -9.7477750678647777E+00 a 63 0 3 1 13 + 8.7026289840995776E+00 a 64 0 3 1 14 + 1.4551601266124528E+01 a 65 0 3 1 15 + 1.8057150486575090E+01 a 66 0 3 1 16 + -1.4900100698685485E+01 a 67 0 3 1 17 + -2.0800818103592956E+01 a 68 0 3 1 18 + -3.9749587395703170E+00 a 69 0 3 1 19 + -3.6751187361093516E+00 a 70 0 3 1 20 + 4.4517373390191457E+00 a 71 0 3 1 21 + 1.0038233271984035E+01 a 72 0 3 1 22 + 3.8316274275106346E+00 a 73 0 3 1 23 + 7.1905480335223162E+00 a 74 0 3 1 24 + -9.1234458058159777E+00 a 75 0 3 1 25 + -1.0486944533238926E+01 a 76 0 4 1 1 + -2.5321566948705282E+01 a 77 0 4 1 2 + -3.0174572478060760E+01 a 78 0 4 1 3 + 1.5479095433607714E+01 a 79 0 4 1 4 + -2.1829942009454598E+01 a 80 0 4 1 5 + 1.2710245586331897E+01 a 81 0 4 1 6 + 3.1649922099360644E+01 a 82 0 4 1 7 + -1.1710094805150158E+01 a 83 0 4 1 8 + 2.7422206600281811E+01 a 84 0 4 1 9 + 2.3725559788973030E+01 a 85 0 4 1 10 + 2.6243061135854521E+01 a 86 0 4 1 11 + 6.1127515201785982E+00 a 87 0 4 1 12 + 6.8760423325992095E+00 a 88 0 4 1 13 + -1.9102126859351565E+00 a 89 0 4 1 14 + -2.6914695829939379E+01 a 90 0 4 1 15 + -4.8920059235655252E+01 a 91 0 4 1 16 + -1.9626512342511944E+00 a 92 0 4 1 17 + -9.6151532397098194E+00 a 93 0 4 1 18 + 2.7201685445399546E+00 a 94 0 4 1 19 + 1.8492699190808633E+01 a 95 0 4 1 20 + -1.3751547564489126E+01 a 96 0 4 1 21 + -6.5467299930417644E+00 a 97 0 4 1 22 + -7.0209229726453799E+00 a 98 0 4 1 23 + -1.6010202785224021E+01 a 99 0 4 1 24 + 3.8285886738050877E+01 a 100 0 4 1 25 + 8.5034942008966237E+00 a 101 0 5 1 1 + 3.3611482578615326E+00 a 102 0 5 1 2 + -1.2261680713777128E+01 a 103 0 5 1 3 + -2.1443610301832479E+01 a 104 0 5 1 4 + 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-8.7349500160955240E-01 a 1365 2 15 3 1 + 1.2098134821504190E+00 a 1366 2 16 3 1 + 1.2805778422771668E+00 a 1367 2 17 3 1 + 1.6682007716786604E-01 a 1368 2 18 3 1 + -1.9652839053833899E+00 a 1369 2 19 3 1 + -9.9173052069145828E-01 a 1370 2 20 3 1 + -1.0099458320313930E+00 a 1371 2 21 3 1 + 1.8049699194655913E+00 a 1372 2 22 3 1 + -5.3151883402205069E-01 a 1373 2 23 3 1 + -4.2525612996861106E+00 a 1374 2 24 3 1 + 8.7710950976620272E-01 a 1375 2 25 3 1 + 8.8305844623631007E+00 b 1376 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/weights.008.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/weights.008.data new file mode 100644 index 000000000..1690da3f9 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-5/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -6.1547280851079487E+00 a 1 0 1 1 1 + 5.9956436288775796E+00 a 2 0 1 1 2 + 2.9986223642652470E+00 a 3 0 1 1 3 + 1.7755637669734934E+01 a 4 0 1 1 4 + -8.0259659986592862E+00 a 5 0 1 1 5 + -6.0756257967256539E+00 a 6 0 1 1 6 + -1.8975423057289427E+00 a 7 0 1 1 7 + 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1 17 2 25 + -5.2562823576398332E-01 a 1201 1 18 2 1 + -2.3061930521031004E+00 a 1202 1 18 2 2 + 6.0583890205171453E-01 a 1203 1 18 2 3 + 7.6816479721846850E-03 a 1204 1 18 2 4 + 6.4362157601285108E-01 a 1205 1 18 2 5 + 3.0929403513314129E+00 a 1206 1 18 2 6 + -2.7663328042441542E+00 a 1207 1 18 2 7 + 7.1855192954571623E-01 a 1208 1 18 2 8 + -9.6000000126530027E-01 a 1209 1 18 2 9 + 3.5486722893476901E+00 a 1210 1 18 2 10 + 1.1082939933429345E+00 a 1211 1 18 2 11 + 1.7032869817138768E-01 a 1212 1 18 2 12 + -1.5920352854035842E+00 a 1213 1 18 2 13 + 6.9715989596710859E-01 a 1214 1 18 2 14 + -1.0892408910717915E+00 a 1215 1 18 2 15 + 1.0396735925260847E+00 a 1216 1 18 2 16 + 2.4793193616926476E-01 a 1217 1 18 2 17 + -6.8781931067593269E-02 a 1218 1 18 2 18 + 7.2853293303912425E-01 a 1219 1 18 2 19 + -1.1799511230094486E+00 a 1220 1 18 2 20 + 1.7594145440910030E+00 a 1221 1 18 2 21 + 1.2138360651721001E+00 a 1222 1 18 2 22 + -1.5754965796041185E+00 a 1223 1 18 2 23 + -4.8574680495850930E-01 a 1224 1 18 2 24 + 7.5701731650319945E-02 a 1225 1 18 2 25 + -1.9069410316806688E+00 a 1226 1 19 2 1 + 1.7155175204006754E+00 a 1227 1 19 2 2 + 3.5401425558938404E-01 a 1228 1 19 2 3 + -7.8233734984173930E-01 a 1229 1 19 2 4 + -8.1914544675473544E-01 a 1230 1 19 2 5 + 3.2885088690243541E-01 a 1231 1 19 2 6 + 3.4498058876329245E+00 a 1232 1 19 2 7 + 2.3710977805044382E+00 a 1233 1 19 2 8 + -5.4359585963599777E-01 a 1234 1 19 2 9 + 2.0967968123081464E+00 a 1235 1 19 2 10 + 1.5138538145289515E-01 a 1236 1 19 2 11 + 2.3222099345798703E+00 a 1237 1 19 2 12 + 3.1792426093886501E+00 a 1238 1 19 2 13 + -9.6207155100219627E-02 a 1239 1 19 2 14 + -1.5706379361191489E+00 a 1240 1 19 2 15 + -6.0180020509913490E-01 a 1241 1 19 2 16 + 1.3995120582998341E-01 a 1242 1 19 2 17 + -7.3681100495703489E-01 a 1243 1 19 2 18 + -1.5883916572227861E+00 a 1244 1 19 2 19 + 1.0569254065318803E+00 a 1245 1 19 2 20 + -4.4894461487714055E-01 a 1246 1 19 2 21 + -2.7440162888166224E+00 a 1247 1 19 2 22 + 9.4913780692911232E-01 a 1248 1 19 2 23 + -9.9334377643881522E-01 a 1249 1 19 2 24 + -1.1162661125375677E+00 a 1250 1 19 2 25 + -4.7739133292988295E-01 a 1251 1 20 2 1 + -3.7277341257579372E-01 a 1252 1 20 2 2 + -1.5908523995727382E+00 a 1253 1 20 2 3 + -4.7298287603267558E-01 a 1254 1 20 2 4 + -1.4351495697123751E+00 a 1255 1 20 2 5 + -1.0782115039879206E-01 a 1256 1 20 2 6 + -1.2294909823887039E+00 a 1257 1 20 2 7 + -4.1106864451770385E-02 a 1258 1 20 2 8 + 1.2853267177017436E-01 a 1259 1 20 2 9 + -4.7637906504442142E+00 a 1260 1 20 2 10 + 8.8816189775873255E-01 a 1261 1 20 2 11 + 2.6400260837710801E+00 a 1262 1 20 2 12 + 7.3905277386033597E-01 a 1263 1 20 2 13 + -1.5137265936314188E+00 a 1264 1 20 2 14 + -3.6754360378970469E-01 a 1265 1 20 2 15 + 7.1256241213262650E-01 a 1266 1 20 2 16 + -9.7954408128139936E-01 a 1267 1 20 2 17 + 7.5887836738242631E-01 a 1268 1 20 2 18 + 3.6788163679881730E-01 a 1269 1 20 2 19 + 9.7503710932259055E-02 a 1270 1 20 2 20 + 6.8877531733373309E-01 a 1271 1 20 2 21 + -3.4376048470201859E-01 a 1272 1 20 2 22 + 4.2619836516085385E-01 a 1273 1 20 2 23 + -4.5752020677292343E-01 a 1274 1 20 2 24 + -1.2648064631920308E+00 a 1275 1 20 2 25 + -2.6730641936045269E-01 a 1276 1 21 2 1 + 8.7204872116547782E-01 a 1277 1 21 2 2 + -4.4311525864529649E-01 a 1278 1 21 2 3 + 1.8501880520460287E-01 a 1279 1 21 2 4 + -1.9907772242783868E+00 a 1280 1 21 2 5 + -1.8820996770432660E-01 a 1281 1 21 2 6 + 7.4845114113077349E-01 a 1282 1 21 2 7 + -1.3977929942403626E+00 a 1283 1 21 2 8 + 2.3629821753918225E+00 a 1284 1 21 2 9 + 4.8873458076107559E+00 a 1285 1 21 2 10 + 2.4482609073754720E+00 a 1286 1 21 2 11 + 8.6102995793518489E-01 a 1287 1 21 2 12 + -1.6923322084106063E-01 a 1288 1 21 2 13 + 1.6865765207984658E+00 a 1289 1 21 2 14 + 2.2806062570081895E+00 a 1290 1 21 2 15 + -8.5170038043556762E-01 a 1291 1 21 2 16 + -3.9501663729341085E-01 a 1292 1 21 2 17 + -3.7045524236115561E-02 a 1293 1 21 2 18 + -8.6809806564999398E-02 a 1294 1 21 2 19 + -1.6692145391978441E-01 a 1295 1 21 2 20 + -7.1565600561000453E-01 a 1296 1 21 2 21 + -2.0312014252706356E-01 a 1297 1 21 2 22 + -1.1111999710574944E-01 a 1298 1 21 2 23 + -6.6817628478616520E-01 a 1299 1 21 2 24 + -8.9838862009214071E-01 a 1300 1 21 2 25 + -9.3364038966273222E-01 a 1301 1 22 2 1 + 1.2274756718032711E+00 a 1302 1 22 2 2 + -5.2903336663287426E-01 a 1303 1 22 2 3 + 2.0762750896277862E-01 a 1304 1 22 2 4 + 1.2106176683731238E+00 a 1305 1 22 2 5 + -3.7213041893121479E-01 a 1306 1 22 2 6 + -9.2949049016765806E-01 a 1307 1 22 2 7 + 6.7049368068936177E-01 a 1308 1 22 2 8 + -1.0359925889919165E-01 a 1309 1 22 2 9 + 2.2311906914699214E-01 a 1310 1 22 2 10 + -1.2332737310091286E+00 a 1311 1 22 2 11 + 1.5837053426455177E+00 a 1312 1 22 2 12 + -5.6711438086050769E-01 a 1313 1 22 2 13 + -8.1356852969632840E-02 a 1314 1 22 2 14 + -1.6101970758589232E-01 a 1315 1 22 2 15 + -6.0778535751946428E-01 a 1316 1 22 2 16 + 3.9148028666724333E-01 a 1317 1 22 2 17 + 9.0441958378165299E-01 a 1318 1 22 2 18 + 1.7201171738240735E+00 a 1319 1 22 2 19 + 7.1180035986638668E-01 a 1320 1 22 2 20 + -1.9419489616389540E+00 a 1321 1 22 2 21 + 1.1513103850064399E+00 a 1322 1 22 2 22 + -3.3130822733209009E-01 a 1323 1 22 2 23 + 6.7714782152641073E-01 a 1324 1 22 2 24 + -1.3205465928260045E+00 a 1325 1 22 2 25 + 2.4388975927753287E-01 a 1326 1 23 2 1 + -9.4644392629751495E-01 a 1327 1 23 2 2 + 7.4991953362740593E-01 a 1328 1 23 2 3 + 1.1255010081357419E+00 a 1329 1 23 2 4 + -2.7379480654364674E-01 a 1330 1 23 2 5 + -3.9215861344919709E+00 a 1331 1 23 2 6 + 2.8363150428917363E+00 a 1332 1 23 2 7 + -6.0259926246776641E-01 a 1333 1 23 2 8 + 2.4485053690160012E+00 a 1334 1 23 2 9 + 5.8967660928887122E-01 a 1335 1 23 2 10 + -9.7626595690924667E-01 a 1336 1 23 2 11 + 8.2792844671476373E-01 a 1337 1 23 2 12 + -6.5243454707849768E-01 a 1338 1 23 2 13 + -8.0455561657360419E-01 a 1339 1 23 2 14 + 1.5886974461631804E+00 a 1340 1 23 2 15 + 8.6020834565610516E-01 a 1341 1 23 2 16 + -3.1521249366716231E+00 a 1342 1 23 2 17 + 6.6795629664309752E-01 a 1343 1 23 2 18 + 1.4287844508083547E+00 a 1344 1 23 2 19 + 1.8232432790207562E-01 a 1345 1 23 2 20 + 1.1680751516412227E+00 a 1346 1 23 2 21 + 3.4989038691996754E-01 a 1347 1 23 2 22 + -4.0089153412410039E-01 a 1348 1 23 2 23 + -1.1692082735763918E+00 a 1349 1 23 2 24 + 8.9555551516498011E-01 a 1350 1 23 2 25 + 1.5434763216073253E+00 a 1351 1 24 2 1 + 1.0846046638632909E+00 a 1352 1 24 2 2 + 3.4195622586280072E-01 a 1353 1 24 2 3 + -3.6050365806972723E-01 a 1354 1 24 2 4 + 5.0866877901259000E-01 a 1355 1 24 2 5 + -2.1288691424716144E+00 a 1356 1 24 2 6 + -1.3349727580571471E+00 a 1357 1 24 2 7 + -5.1367212830566622E-01 a 1358 1 24 2 8 + 3.3118199345576643E-01 a 1359 1 24 2 9 + 5.5773977547922895E+00 a 1360 1 24 2 10 + 1.1571527973164621E+00 a 1361 1 24 2 11 + -3.6125845317305956E+00 a 1362 1 24 2 12 + -3.6396029497153026E-01 a 1363 1 24 2 13 + 8.3643484526635814E-01 a 1364 1 24 2 14 + 1.5741885384705385E+00 a 1365 1 24 2 15 + -2.5015980852818069E+00 a 1366 1 24 2 16 + -9.1245169337211149E-02 a 1367 1 24 2 17 + -1.2257524295755378E+00 a 1368 1 24 2 18 + -2.3967722191343080E-01 a 1369 1 24 2 19 + 8.2668336456502522E-01 a 1370 1 24 2 20 + -1.8180289140157000E+00 a 1371 1 24 2 21 + -5.7324174697399988E-01 a 1372 1 24 2 22 + 1.3048457555352944E+00 a 1373 1 24 2 23 + 1.5184521291172275E+00 a 1374 1 24 2 24 + -1.1888783260216336E+00 a 1375 1 24 2 25 + 4.9572349375635016E-01 a 1376 1 25 2 1 + -3.3777164242401048E-01 a 1377 1 25 2 2 + 1.2032179335090298E+00 a 1378 1 25 2 3 + 1.7878436220550540E+00 a 1379 1 25 2 4 + 1.7103824910631402E-01 a 1380 1 25 2 5 + 1.9133584609488148E+00 a 1381 1 25 2 6 + -4.0513205846708429E-02 a 1382 1 25 2 7 + 1.7698175479586802E+00 a 1383 1 25 2 8 + -7.3200025680118797E-02 a 1384 1 25 2 9 + 2.9145673952005389E+00 a 1385 1 25 2 10 + -4.5473910174796772E-01 a 1386 1 25 2 11 + 9.0881420318745598E-01 a 1387 1 25 2 12 + 2.7672237981467701E-01 a 1388 1 25 2 13 + 1.7253745968203995E+00 a 1389 1 25 2 14 + -2.2340194930071103E-01 a 1390 1 25 2 15 + -1.9935555958553802E-01 a 1391 1 25 2 16 + 7.9543222984357553E-01 a 1392 1 25 2 17 + -5.7259754070194929E-02 a 1393 1 25 2 18 + -1.1080278492795115E+00 a 1394 1 25 2 19 + 3.1995196086527855E-01 a 1395 1 25 2 20 + -2.1776908222381178E-01 a 1396 1 25 2 21 + -1.1382159341805205E+00 a 1397 1 25 2 22 + -1.9124921125059516E-01 a 1398 1 25 2 23 + -7.7172345596721525E-01 a 1399 1 25 2 24 + -6.4206023734752415E-01 a 1400 1 25 2 25 + 6.5717983607146966E+00 b 1401 2 1 + -1.7498459742627295E+00 b 1402 2 2 + 7.4514482943289917E-01 b 1403 2 3 + -2.7511319148900366E+00 b 1404 2 4 + 3.7980657530614410E+00 b 1405 2 5 + 7.0317218146246208E-01 b 1406 2 6 + -2.9545287314372310E+00 b 1407 2 7 + -1.0143181282283658E+00 b 1408 2 8 + -2.0961329224204759E+00 b 1409 2 9 + 1.7350390209865278E+00 b 1410 2 10 + -4.0458334018238435E+00 b 1411 2 11 + -4.2535080204439497E+00 b 1412 2 12 + -4.6230852520310517E+00 b 1413 2 13 + 4.7117287603887164E+00 b 1414 2 14 + 4.2822151180138386E+00 b 1415 2 15 + -1.2014977344537554E+00 b 1416 2 16 + 1.3898555068196772E+00 b 1417 2 17 + 9.3024168372100047E-01 b 1418 2 18 + 5.1357632912928981E+00 b 1419 2 19 + -2.8068132561038870E+00 b 1420 2 20 + -4.0958697640821349E+00 b 1421 2 21 + 1.6796836412606857E+00 b 1422 2 22 + 8.0038457532326723E-01 b 1423 2 23 + 2.0132347180534165E+00 b 1424 2 24 + 7.4782529937186748E-01 b 1425 2 25 + 3.0135054087717106E+00 a 1426 2 1 3 1 + -2.8071724535364924E+00 a 1427 2 2 3 1 + 1.5196581552787209E+00 a 1428 2 3 3 1 + -1.0695066235599944E+00 a 1429 2 4 3 1 + 1.5848773730777643E+00 a 1430 2 5 3 1 + -9.9921561990483188E-01 a 1431 2 6 3 1 + -6.4539062721097107E-01 a 1432 2 7 3 1 + 8.0308237948225658E-01 a 1433 2 8 3 1 + 3.0070372177461944E+00 a 1434 2 9 3 1 + 4.0155800552799015E-01 a 1435 2 10 3 1 + -4.2984917902587577E-01 a 1436 2 11 3 1 + -1.7383875434678904E+00 a 1437 2 12 3 1 + -2.2417847518592180E+00 a 1438 2 13 3 1 + -7.3568948079850782E-01 a 1439 2 14 3 1 + 2.9634765632655444E+00 a 1440 2 15 3 1 + 8.9770858182655122E-01 a 1441 2 16 3 1 + -1.2310601768567668E+00 a 1442 2 17 3 1 + 1.4128405317929962E+00 a 1443 2 18 3 1 + 4.4516477735234400E-01 a 1444 2 19 3 1 + -2.4099869526609918E+00 a 1445 2 20 3 1 + 1.2174003863395824E+00 a 1446 2 21 3 1 + 1.2653146697994890E+00 a 1447 2 22 3 1 + -2.8436396164227471E+00 a 1448 2 23 3 1 + 2.2290218090899496E+00 a 1449 2 24 3 1 + 5.1194494995125328E-01 a 1450 2 25 3 1 + 4.4152922315029661E+00 b 1451 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/input.nn b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/input.nn new file mode 100644 index 000000000..dca822190 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 1 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/scaling.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/weights.001.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/weights.001.data new file mode 100644 index 000000000..84922002b --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 3.0425647491439562E+00 a 1 0 1 1 1 + -5.5765022299773941E+00 a 2 0 1 1 2 + -7.7599520033078031E+00 a 3 0 1 1 3 + -9.3193455609000111E+00 a 4 0 1 1 4 + 1.4184145898671526E+01 a 5 0 1 1 5 + 1.0235328206463702E+01 a 6 0 1 1 6 + 1.4440389677490191E+00 a 7 0 1 1 7 + -6.5925752393999986E+00 a 8 0 1 1 8 + 1.9844606467606432E+00 a 9 0 1 1 9 + 5.5667082620689357E+00 a 10 0 1 1 10 + 6.3546248524087936E+00 a 11 0 1 1 11 + -5.3339414840009942E+00 a 12 0 1 1 12 + -2.1683604150228986E+00 a 13 0 1 1 13 + -6.0068179993627391E+00 a 14 0 1 1 14 + -1.1035541424993076E+00 a 15 0 1 1 15 + 7.5574372284588236E+00 a 16 0 1 1 16 + 1.4216383077974511E+01 a 17 0 1 1 17 + -8.3759360965562628E+00 a 18 0 1 1 18 + -3.1389263930525838E-02 a 19 0 1 1 19 + 1.6921731078437812E+01 a 20 0 1 1 20 + -1.0347938132184500E+00 a 21 0 1 1 21 + 7.7384043335632562E+00 a 22 0 1 1 22 + -3.0252876134440294E+00 a 23 0 1 1 23 + -1.3606346142967128E+01 a 24 0 1 1 24 + -9.1981649990274195E-01 a 25 0 1 1 25 + 7.8572120849670557E-01 a 26 0 2 1 1 + 1.1622194527125460E+01 a 27 0 2 1 2 + 3.4707811116216689E+00 a 28 0 2 1 3 + 2.8756682499601331E+00 a 29 0 2 1 4 + -1.2147050193115247E+01 a 30 0 2 1 5 + -2.4482640481645443E+00 a 31 0 2 1 6 + 1.3277391999476478E+01 a 32 0 2 1 7 + 1.7445271570870876E+01 a 33 0 2 1 8 + -4.2687073176076744E+00 a 34 0 2 1 9 + 1.8818269056688490E+00 a 35 0 2 1 10 + -3.8241389930800653E+00 a 36 0 2 1 11 + 1.3990937942468701E+01 a 37 0 2 1 12 + 3.8449382252944524E+00 a 38 0 2 1 13 + 1.5232091823681113E+00 a 39 0 2 1 14 + -2.1173728834536671E+00 a 40 0 2 1 15 + -1.6922331952040683E+00 a 41 0 2 1 16 + -4.7288055411359791E+00 a 42 0 2 1 17 + 3.3996332009443795E+00 a 43 0 2 1 18 + 4.2952009099598421E+00 a 44 0 2 1 19 + -2.1715990597223914E+01 a 45 0 2 1 20 + 3.2789406221278738E-01 a 46 0 2 1 21 + -1.4796707730691653E+01 a 47 0 2 1 22 + 1.5749760031830892E-01 a 48 0 2 1 23 + 2.1690940464858318E+01 a 49 0 2 1 24 + 8.5066001641788613E+00 a 50 0 2 1 25 + -6.0510204999227728E+00 a 51 0 3 1 1 + 3.0491563227683458E+00 a 52 0 3 1 2 + 1.4401253243236107E+01 a 53 0 3 1 3 + 1.3360905068661959E+01 a 54 0 3 1 4 + -1.1700248970938226E+01 a 55 0 3 1 5 + -1.8321219185983669E+01 a 56 0 3 1 6 + -1.1993678358329138E+01 a 57 0 3 1 7 + 5.8347353867842200E+00 a 58 0 3 1 8 + 1.0924006483205122E+00 a 59 0 3 1 9 + -2.6022625451931254E+00 a 60 0 3 1 10 + -8.5055173840223173E+00 a 61 0 3 1 11 + 7.1042910405990680E+00 a 62 0 3 1 12 + 4.5805558852927373E+00 a 63 0 3 1 13 + 1.1235342786461771E+01 a 64 0 3 1 14 + 2.3787374861726689E+00 a 65 0 3 1 15 + -1.9036743897824457E+00 a 66 0 3 1 16 + -1.4737873008166442E+01 a 67 0 3 1 17 + 1.0387374251831353E+01 a 68 0 3 1 18 + 4.3548345648598188E+00 a 69 0 3 1 19 + -2.3167380735336927E+01 a 70 0 3 1 20 + 8.4887730394293239E+00 a 71 0 3 1 21 + -6.8030353332097455E+00 a 72 0 3 1 22 + 3.5288747006724286E+00 a 73 0 3 1 23 + 1.3289007186710315E+01 a 74 0 3 1 24 + -2.0746639999987320E+00 a 75 0 3 1 25 + -4.6943729898556077E+00 a 76 0 4 1 1 + -2.5289759389658130E+01 a 77 0 4 1 2 + -7.0563865498911360E+00 a 78 0 4 1 3 + -5.8384716832585415E+00 a 79 0 4 1 4 + 1.1472442498288567E+01 a 80 0 4 1 5 + 4.2029547261658617E+00 a 81 0 4 1 6 + -1.8188900693472657E+01 a 82 0 4 1 7 + -3.0763699602447389E+01 a 83 0 4 1 8 + 8.0504072130721376E+00 a 84 0 4 1 9 + -4.5348259147734167E+00 a 85 0 4 1 10 + 9.8922483795801526E+00 a 86 0 4 1 11 + -3.2496706255514546E+01 a 87 0 4 1 12 + -9.3471651043984174E+00 a 88 0 4 1 13 + 2.2519043033544173E+00 a 89 0 4 1 14 + -7.6942617843660055E-01 a 90 0 4 1 15 + -3.4147586642252357E+00 a 91 0 4 1 16 + -8.9754744316223682E+00 a 92 0 4 1 17 + -3.6806291931944077E+00 a 93 0 4 1 18 + -2.2991162955765443E+01 a 94 0 4 1 19 + 3.1395838203866081E+01 a 95 0 4 1 20 + -5.7270648804541437E+00 a 96 0 4 1 21 + 2.7429821496480159E+01 a 97 0 4 1 22 + 3.1525001274785120E+00 a 98 0 4 1 23 + -3.5642534328762331E+01 a 99 0 4 1 24 + -1.2899973046817319E+01 a 100 0 4 1 25 + 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a 1289 1 24 2 14 + 9.2848876079868851E-03 a 1290 1 24 2 15 + 5.9028013695908554E-01 a 1291 1 24 2 16 + -1.4250157518251412E+00 a 1292 1 24 2 17 + -5.7934576002967375E-01 a 1293 1 24 2 18 + 7.4880581155634263E-01 a 1294 1 24 2 19 + 1.0150248018476737E+00 a 1295 1 24 2 20 + -4.4156750421429780E-01 a 1296 1 24 2 21 + -1.5993627139191711E+00 a 1297 1 24 2 22 + 5.2840655757899790E-01 a 1298 1 24 2 23 + 3.6732041996345632E+00 a 1299 1 24 2 24 + 1.1615467145359546E+00 a 1300 1 24 2 25 + 9.9624307364185027E-01 a 1301 1 25 2 1 + -2.3010398959022553E+00 a 1302 1 25 2 2 + -5.3444654841938544E-01 a 1303 1 25 2 3 + -4.0781851845454492E-01 a 1304 1 25 2 4 + 5.1911691380196934E-01 a 1305 1 25 2 5 + -1.6301262027820280E+00 a 1306 1 25 2 6 + -4.5746475699996425E-01 a 1307 1 25 2 7 + 5.5231763564477655E-02 a 1308 1 25 2 8 + -1.7560279594281538E+00 a 1309 1 25 2 9 + -1.5249233396618507E+00 a 1310 1 25 2 10 + 2.9397306048266691E+00 a 1311 1 25 2 11 + -2.7020738380247660E+00 a 1312 1 25 2 12 + 5.0480563678449852E-01 a 1313 1 25 2 13 + 8.7926921471936870E-01 a 1314 1 25 2 14 + -1.2629253583695960E-01 a 1315 1 25 2 15 + 6.2881776469368311E-01 a 1316 1 25 2 16 + -1.0461624480778768E+00 a 1317 1 25 2 17 + -1.0765035693300686E+00 a 1318 1 25 2 18 + -7.9019713519466972E-01 a 1319 1 25 2 19 + -1.9614042526858495E+00 a 1320 1 25 2 20 + -1.0352703338825868E+00 a 1321 1 25 2 21 + -1.4569420465304257E+00 a 1322 1 25 2 22 + 9.3229344473621867E-01 a 1323 1 25 2 23 + -1.9320202574538108E+00 a 1324 1 25 2 24 + 8.9943245404556005E-01 a 1325 1 25 2 25 + -1.3648119317392495E+00 b 1326 2 1 + -4.8691540009107470E+00 b 1327 2 2 + -1.2164481434492380E+01 b 1328 2 3 + -6.2966350972937262E+00 b 1329 2 4 + -4.2141906790057876E-01 b 1330 2 5 + -7.3398626248024676E+00 b 1331 2 6 + 9.4782992023628040E-02 b 1332 2 7 + -5.6535707858252691E+00 b 1333 2 8 + 2.5979582754893609E+00 b 1334 2 9 + -2.3882793768716102E+00 b 1335 2 10 + 3.4057083528742038E+00 b 1336 2 11 + -7.7693615428657674E+00 b 1337 2 12 + 6.0776219174611779E+00 b 1338 2 13 + 1.7306681085336459E+00 b 1339 2 14 + 1.0090126788116189E+00 b 1340 2 15 + 5.8026992217489037E-01 b 1341 2 16 + 1.6837379722552399E+00 b 1342 2 17 + 1.0916271578342650E+01 b 1343 2 18 + 1.5744342123053599E+01 b 1344 2 19 + -2.7194525475482867E-01 b 1345 2 20 + -5.0026501541485082E+00 b 1346 2 21 + -4.3841335351505046E+00 b 1347 2 22 + 1.2863358796606882E+01 b 1348 2 23 + 1.4624602589772191E+00 b 1349 2 24 + 3.6886126779532096E+00 b 1350 2 25 + -1.3398521282038853E+00 a 1351 2 1 3 1 + 1.8504533605976041E+00 a 1352 2 2 3 1 + 1.6634866131127715E+00 a 1353 2 3 3 1 + -2.6002804625053910E+00 a 1354 2 4 3 1 + 1.4517888049407845E+00 a 1355 2 5 3 1 + 1.1360552869696672E+00 a 1356 2 6 3 1 + -1.3782802006180213E+00 a 1357 2 7 3 1 + 1.5242508388752307E+00 a 1358 2 8 3 1 + 9.9548885260923503E-01 a 1359 2 9 3 1 + -1.1252580918200930E-01 a 1360 2 10 3 1 + 1.0749558293475479E+00 a 1361 2 11 3 1 + 3.6725219157056727E-01 a 1362 2 12 3 1 + -8.2963159579127066E-01 a 1363 2 13 3 1 + 2.1643364687597693E+00 a 1364 2 14 3 1 + -4.9704382096539019E+00 a 1365 2 15 3 1 + -1.9025051249342759E+00 a 1366 2 16 3 1 + 7.1128454833627446E+00 a 1367 2 17 3 1 + 1.4974201102103069E+00 a 1368 2 18 3 1 + 1.3573816510864674E+00 a 1369 2 19 3 1 + 1.1096714148200653E+00 a 1370 2 20 3 1 + -9.9556996333800041E-01 a 1371 2 21 3 1 + -1.5132553068472607E+00 a 1372 2 22 3 1 + -1.8458256189059212E+00 a 1373 2 23 3 1 + 1.6481275394566129E+01 a 1374 2 24 3 1 + -1.6907352704251524E+00 a 1375 2 25 3 1 + 6.2723402765711223E+00 b 1376 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/weights.008.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/weights.008.data new file mode 100644 index 000000000..393be8c05 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-6/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 9.0116732891805940E-01 a 1 0 1 1 1 + -1.1736443080949943E+01 a 2 0 1 1 2 + 4.7782909972714602E+00 a 3 0 1 1 3 + -1.6486467744057570E+01 a 4 0 1 1 4 + 2.5517947355401267E+00 a 5 0 1 1 5 + 7.5613196838080166E+00 a 6 0 1 1 6 + -5.2735387439434467E+00 a 7 0 1 1 7 + 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5.9506665113659785E-01 a 1201 1 18 2 1 + -6.0491181092550739E-01 a 1202 1 18 2 2 + 2.1481317395133863E+00 a 1203 1 18 2 3 + -2.4581376062390142E-01 a 1204 1 18 2 4 + 3.6839281189463252E-01 a 1205 1 18 2 5 + 1.0709650661430983E+00 a 1206 1 18 2 6 + -1.0317949953324235E+00 a 1207 1 18 2 7 + 4.6239044965172948E-01 a 1208 1 18 2 8 + 1.8798422325743541E-01 a 1209 1 18 2 9 + 2.6975506255393261E-01 a 1210 1 18 2 10 + 9.2828946562551351E-01 a 1211 1 18 2 11 + -1.0159313198641342E+00 a 1212 1 18 2 12 + 2.7609647661873199E-01 a 1213 1 18 2 13 + 4.2176765955748563E-01 a 1214 1 18 2 14 + -1.0629469476212393E-01 a 1215 1 18 2 15 + 5.7497091758679075E-01 a 1216 1 18 2 16 + 1.9047706170093746E+00 a 1217 1 18 2 17 + -1.8524577974932196E-01 a 1218 1 18 2 18 + 7.8597222619420282E-01 a 1219 1 18 2 19 + -1.5500893825285175E-01 a 1220 1 18 2 20 + -1.1774335896310563E-01 a 1221 1 18 2 21 + -7.7649413619571794E-01 a 1222 1 18 2 22 + 1.1474432907007026E+00 a 1223 1 18 2 23 + 8.4396965364847687E-01 a 1224 1 18 2 24 + 1.0267498904775072E+00 a 1225 1 18 2 25 + -1.1456171546514955E+00 a 1226 1 19 2 1 + -2.8002081236091375E-01 a 1227 1 19 2 2 + 1.0061851874326022E+00 a 1228 1 19 2 3 + -1.3683927236726132E+00 a 1229 1 19 2 4 + 4.1498010657221451E-01 a 1230 1 19 2 5 + 1.1434508429535956E-01 a 1231 1 19 2 6 + 7.9010989192735570E-01 a 1232 1 19 2 7 + 1.5170754483551225E+00 a 1233 1 19 2 8 + -7.0433985933586060E-02 a 1234 1 19 2 9 + -7.4106014916097218E-01 a 1235 1 19 2 10 + -2.1486919356226897E-01 a 1236 1 19 2 11 + 1.1487513200862187E+00 a 1237 1 19 2 12 + -6.4141285434593576E-01 a 1238 1 19 2 13 + 7.9145718173990118E-02 a 1239 1 19 2 14 + 2.9917340058483771E-01 a 1240 1 19 2 15 + 1.9593543688873763E-01 a 1241 1 19 2 16 + -1.6189748646901198E-01 a 1242 1 19 2 17 + -5.4008013101274510E-01 a 1243 1 19 2 18 + -6.0673854985257869E-01 a 1244 1 19 2 19 + -4.7353889870218668E-01 a 1245 1 19 2 20 + -6.6961145976429437E-01 a 1246 1 19 2 21 + 1.1327960342152910E+00 a 1247 1 19 2 22 + 9.3617238784539521E-04 a 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-8.2625947014883871E-01 a 1272 1 20 2 22 + 1.1664459545312476E+00 a 1273 1 20 2 23 + 1.7167724056056782E-01 a 1274 1 20 2 24 + 9.9338080841375609E-01 a 1275 1 20 2 25 + 1.5424219936840615E+00 a 1276 1 21 2 1 + -3.6096171876748795E-01 a 1277 1 21 2 2 + -1.8035552167614819E+00 a 1278 1 21 2 3 + -1.6647638271098220E+00 a 1279 1 21 2 4 + 1.2021472180128747E+00 a 1280 1 21 2 5 + -9.9119329434834549E-02 a 1281 1 21 2 6 + 1.1942752831398533E+00 a 1282 1 21 2 7 + 1.5867231371913240E+00 a 1283 1 21 2 8 + -1.7040394587316907E+00 a 1284 1 21 2 9 + -8.4104757331431523E-02 a 1285 1 21 2 10 + -1.8212716007579501E+00 a 1286 1 21 2 11 + -5.3777563168894007E+00 a 1287 1 21 2 12 + -2.8873243423744777E-01 a 1288 1 21 2 13 + 3.4200773121337341E-01 a 1289 1 21 2 14 + 9.4954838875984982E-01 a 1290 1 21 2 15 + -3.2389248904673001E-01 a 1291 1 21 2 16 + 1.3914444027740089E+00 a 1292 1 21 2 17 + 7.2220305923109174E-01 a 1293 1 21 2 18 + -3.4679988393694128E-01 a 1294 1 21 2 19 + -2.8287927071249042E-02 a 1295 1 21 2 20 + 8.3041638384038785E-01 a 1296 1 21 2 21 + 7.3932535701238544E-01 a 1297 1 21 2 22 + 2.0620814751139762E+00 a 1298 1 21 2 23 + 6.3488594324847980E-01 a 1299 1 21 2 24 + -1.0418382160116040E+00 a 1300 1 21 2 25 + 4.0947272823654274E-01 a 1301 1 22 2 1 + -3.0728571227488755E-01 a 1302 1 22 2 2 + -1.2893604039025754E+00 a 1303 1 22 2 3 + -1.6569179530993644E-01 a 1304 1 22 2 4 + 1.4948515142022073E-01 a 1305 1 22 2 5 + -9.1458953880038807E-01 a 1306 1 22 2 6 + 1.5031531527175479E+00 a 1307 1 22 2 7 + -1.6198551571498978E+00 a 1308 1 22 2 8 + -2.7100758112141415E-01 a 1309 1 22 2 9 + 1.0466615859078343E+00 a 1310 1 22 2 10 + 4.1955463447873065E-01 a 1311 1 22 2 11 + -8.5055663234163348E-01 a 1312 1 22 2 12 + -5.9829314804728473E-01 a 1313 1 22 2 13 + -1.1046020506419260E-01 a 1314 1 22 2 14 + -5.5506508738974822E-02 a 1315 1 22 2 15 + -1.5456917487865676E+00 a 1316 1 22 2 16 + -8.6053902391023407E-01 a 1317 1 22 2 17 + 2.8856681447074595E-01 a 1318 1 22 2 18 + -3.1821292681852442E-01 a 1319 1 22 2 19 + -2.5512833317748251E-01 a 1320 1 22 2 20 + 6.4190313728564996E-01 a 1321 1 22 2 21 + -6.5926023549537860E-02 a 1322 1 22 2 22 + -7.9043334755239270E-01 a 1323 1 22 2 23 + -4.4141056191992795E-01 a 1324 1 22 2 24 + -1.1868280003462148E+00 a 1325 1 22 2 25 + 7.2041692771239929E-01 a 1326 1 23 2 1 + 1.4381804287325222E+00 a 1327 1 23 2 2 + 1.5904955712835254E+00 a 1328 1 23 2 3 + 1.5069836381878515E-01 a 1329 1 23 2 4 + -2.8220879079637622E+00 a 1330 1 23 2 5 + -1.6377651406000591E+00 a 1331 1 23 2 6 + -6.7383073259269011E-01 a 1332 1 23 2 7 + -8.2262280673058774E-01 a 1333 1 23 2 8 + 4.1457174318117601E-01 a 1334 1 23 2 9 + 6.6966661763686097E-01 a 1335 1 23 2 10 + 4.9993377269793726E-01 a 1336 1 23 2 11 + 1.1683420744245423E+00 a 1337 1 23 2 12 + -8.2971271549862491E-01 a 1338 1 23 2 13 + 2.6104205814697128E+00 a 1339 1 23 2 14 + -7.2205881296366448E-01 a 1340 1 23 2 15 + 6.5161694792735281E-01 a 1341 1 23 2 16 + -2.1587595516106384E+00 a 1342 1 23 2 17 + -1.4602447208777298E+00 a 1343 1 23 2 18 + -5.2511845081100672E-01 a 1344 1 23 2 19 + 8.8607990616348387E-01 a 1345 1 23 2 20 + -3.6253615152368676E-02 a 1346 1 23 2 21 + 7.8789539268533160E-01 a 1347 1 23 2 22 + -1.1961699523325087E+00 a 1348 1 23 2 23 + -8.2653898780335866E-01 a 1349 1 23 2 24 + -1.4393606833569061E-01 a 1350 1 23 2 25 + -1.0639893808367202E+00 a 1351 1 24 2 1 + 1.0615897818274935E+00 a 1352 1 24 2 2 + 7.9130010469211143E-01 a 1353 1 24 2 3 + 9.3964913517902748E-01 a 1354 1 24 2 4 + 6.9792278339524072E-01 a 1355 1 24 2 5 + 2.6278633119519096E-01 a 1356 1 24 2 6 + -5.7060959732421823E-01 a 1357 1 24 2 7 + -1.3096994538818292E+00 a 1358 1 24 2 8 + 2.5763103432049822E-01 a 1359 1 24 2 9 + -1.0738275856379844E+00 a 1360 1 24 2 10 + 8.2374049897376234E-01 a 1361 1 24 2 11 + 2.9456719373973836E+00 a 1362 1 24 2 12 + -1.4759169498215582E-01 a 1363 1 24 2 13 + -1.5358518811150270E+00 a 1364 1 24 2 14 + -7.8522464703131079E-01 a 1365 1 24 2 15 + -1.9232724676707252E-01 a 1366 1 24 2 16 + 2.7614717650184206E-01 a 1367 1 24 2 17 + 1.8197571050411257E-01 a 1368 1 24 2 18 + -1.3730866165088425E+00 a 1369 1 24 2 19 + 4.0259928611951440E-01 a 1370 1 24 2 20 + 9.0297985556977836E-02 a 1371 1 24 2 21 + 3.4866120661961993E-02 a 1372 1 24 2 22 + -7.9329866245789427E-01 a 1373 1 24 2 23 + -1.1359100804927302E+00 a 1374 1 24 2 24 + 3.8733821880199926E-01 a 1375 1 24 2 25 + 1.8461896540942173E+00 a 1376 1 25 2 1 + -7.7728200170016504E-01 a 1377 1 25 2 2 + 6.7363032077535145E-01 a 1378 1 25 2 3 + -3.7902760650093043E-01 a 1379 1 25 2 4 + -3.2703959486666395E-01 a 1380 1 25 2 5 + 3.2652652831578260E-01 a 1381 1 25 2 6 + -1.5003542879253975E+00 a 1382 1 25 2 7 + -8.6859258843631537E-01 a 1383 1 25 2 8 + 8.8096180409110436E-02 a 1384 1 25 2 9 + -5.7932840306010669E-01 a 1385 1 25 2 10 + 6.6898338338274754E-01 a 1386 1 25 2 11 + 6.8258940539283119E-01 a 1387 1 25 2 12 + -6.6068311123346091E-01 a 1388 1 25 2 13 + -2.8497241521104642E-02 a 1389 1 25 2 14 + -1.0283968717939009E+00 a 1390 1 25 2 15 + -1.1225376330902211E-02 a 1391 1 25 2 16 + -4.2967849207817532E-01 a 1392 1 25 2 17 + 1.0454262108261521E-01 a 1393 1 25 2 18 + -2.0116909471876707E+00 a 1394 1 25 2 19 + -3.0133423478502341E-01 a 1395 1 25 2 20 + -1.4092340926383351E-01 a 1396 1 25 2 21 + -2.9888782876673153E-01 a 1397 1 25 2 22 + -1.0704550579136254E+00 a 1398 1 25 2 23 + -2.0673290895938334E-01 a 1399 1 25 2 24 + 6.6649225473275042E-01 a 1400 1 25 2 25 + 4.0376569642052651E-01 b 1401 2 1 + -7.2384422697070328E-01 b 1402 2 2 + 1.3582561763570318E+00 b 1403 2 3 + -4.5209116290880863E-01 b 1404 2 4 + -2.4389922838640978E+00 b 1405 2 5 + -1.7939584286254500E+00 b 1406 2 6 + 2.5765331556705395E+00 b 1407 2 7 + -3.8278093374339903E+00 b 1408 2 8 + -2.4727924992388122E+00 b 1409 2 9 + -2.3173419072506394E+00 b 1410 2 10 + 7.0823414396245177E-01 b 1411 2 11 + 1.9489622198678916E-01 b 1412 2 12 + 6.4091694094412555E+00 b 1413 2 13 + 3.5819335447843652E-02 b 1414 2 14 + -2.9253939523778940E+00 b 1415 2 15 + 9.7089701465993314E-02 b 1416 2 16 + 2.2525499707257310E+00 b 1417 2 17 + -2.5670756887237447E+00 b 1418 2 18 + -1.3821734609847760E+00 b 1419 2 19 + 8.5603020540768418E-02 b 1420 2 20 + -1.6793067768988370E+00 b 1421 2 21 + 3.6114261457941828E+00 b 1422 2 22 + 1.4125668861570426E+00 b 1423 2 23 + 7.4765159323578878E-01 b 1424 2 24 + -9.2110789400692272E-01 b 1425 2 25 + -1.2132820005659579E+00 a 1426 2 1 3 1 + 1.0523730284182020E+00 a 1427 2 2 3 1 + -5.7081515421959916E-01 a 1428 2 3 3 1 + -3.7099403522951522E+00 a 1429 2 4 3 1 + -3.7851474370946026E+00 a 1430 2 5 3 1 + 7.0077019829778875E-01 a 1431 2 6 3 1 + 1.0595257477907407E+00 a 1432 2 7 3 1 + 2.1637622589283891E+00 a 1433 2 8 3 1 + -3.5236680453947811E+00 a 1434 2 9 3 1 + -2.2803129837347766E+00 a 1435 2 10 3 1 + -1.8819322176099884E+00 a 1436 2 11 3 1 + -2.1726675685584071E-01 a 1437 2 12 3 1 + -1.3246049929331691E+00 a 1438 2 13 3 1 + 1.5131754619655646E+00 a 1439 2 14 3 1 + -1.2142646599991198E+00 a 1440 2 15 3 1 + 1.5512139298440910E+00 a 1441 2 16 3 1 + -2.1184673112567598E+00 a 1442 2 17 3 1 + -2.9041699504830629E+00 a 1443 2 18 3 1 + -2.2934659966504531E+00 a 1444 2 19 3 1 + 2.6384101853411472E+00 a 1445 2 20 3 1 + -2.2752686773369710E+00 a 1446 2 21 3 1 + -2.5996399161902022E+00 a 1447 2 22 3 1 + 1.0983191941027093E+00 a 1448 2 23 3 1 + -1.4620939490496354E+00 a 1449 2 24 3 1 + -2.3187952158670311E+00 a 1450 2 25 3 1 + 3.1361701384023610E+00 b 1451 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/input.nn b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/input.nn new file mode 100644 index 000000000..10d4aaa39 --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/input.nn @@ -0,0 +1,167 @@ +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 9 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/scaling.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/weights.001.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/weights.001.data new file mode 100644 index 000000000..ef0c6e15e --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -2.3647284081262714E+00 a 1 0 1 1 1 + 2.1175520996277648E+01 a 2 0 1 1 2 + 1.2041876491585285E+01 a 3 0 1 1 3 + 7.0766582516040115E+00 a 4 0 1 1 4 + 9.0382811174318434E+00 a 5 0 1 1 5 + 1.7743084344201146E-01 a 6 0 1 1 6 + -6.1375205259471555E+00 a 7 0 1 1 7 + 4.3220001055697965E+00 a 8 0 1 1 8 + -5.4320033133240928E+00 a 9 0 1 1 9 + 3.9545070034668015E+00 a 10 0 1 1 10 + -9.9118591742210160E+00 a 11 0 1 1 11 + 1.1830746288216356E+00 a 12 0 1 1 12 + 1.2879831160513845E+01 a 13 0 1 1 13 + -7.7596400258852949E+00 a 14 0 1 1 14 + 5.1143521430561130E+00 a 15 0 1 1 15 + 6.1924638403175862E+00 a 16 0 1 1 16 + 2.0947476425783296E+00 a 17 0 1 1 17 + -8.6439681858865693E+00 a 18 0 1 1 18 + -9.9765002137689933E+00 a 19 0 1 1 19 + -1.0374480312813770E+01 a 20 0 1 1 20 + -1.1920964546798205E+01 a 21 0 1 1 21 + -1.0528908874611296E+00 a 22 0 1 1 22 + -4.5937012253644456E+00 a 23 0 1 1 23 + 1.0797830138879398E+01 a 24 0 1 1 24 + -1.4636645271855434E+01 a 25 0 1 1 25 + 5.5513504981502262E+00 a 26 0 2 1 1 + -3.4470531690138614E+01 a 27 0 2 1 2 + -8.6050316915906500E+00 a 28 0 2 1 3 + -1.1392721605034200E+01 a 29 0 2 1 4 + -1.2281919932353736E+01 a 30 0 2 1 5 + -9.7411097003008362E-01 a 31 0 2 1 6 + 1.2800636620834307E+01 a 32 0 2 1 7 + -7.2217262276605254E+00 a 33 0 2 1 8 + 2.1029809041844839E+01 a 34 0 2 1 9 + -6.5744084591458907E-01 a 35 0 2 1 10 + 1.7603660058759196E+00 a 36 0 2 1 11 + 3.2259929974488649E-02 a 37 0 2 1 12 + -1.4975421196126907E+01 a 38 0 2 1 13 + 5.1362354585301109E+00 a 39 0 2 1 14 + -2.1705313130566832E+00 a 40 0 2 1 15 + -9.0996720317377910E+00 a 41 0 2 1 16 + -3.6023700332400930E+00 a 42 0 2 1 17 + 1.1889440535939482E+01 a 43 0 2 1 18 + -4.1515520159978908E-01 a 44 0 2 1 19 + 1.0145325391622270E+01 a 45 0 2 1 20 + 2.2330773529199803E+01 a 46 0 2 1 21 + 7.9340717345303364E+00 a 47 0 2 1 22 + 8.3279541133393753E+00 a 48 0 2 1 23 + -1.5556910764408340E+01 a 49 0 2 1 24 + 1.4775916885822516E+01 a 50 0 2 1 25 + 5.0090650823942540E-01 a 51 0 3 1 1 + 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a 1362 2 12 3 1 + 9.9305777571998444E-01 a 1363 2 13 3 1 + -1.7227922916267049E+00 a 1364 2 14 3 1 + -1.3640498789431801E+00 a 1365 2 15 3 1 + 6.2714488139198288E+00 a 1366 2 16 3 1 + 1.6325604746018920E+00 a 1367 2 17 3 1 + -4.2128167958725813E+00 a 1368 2 18 3 1 + -1.6552723705575281E+00 a 1369 2 19 3 1 + -3.4065917522558803E-01 a 1370 2 20 3 1 + 1.9620109663272185E+00 a 1371 2 21 3 1 + -1.3747379831099740E+00 a 1372 2 22 3 1 + -2.4921211542085508E+00 a 1373 2 23 3 1 + 1.4230534960125052E+00 a 1374 2 24 3 1 + -2.0543284703339801E+00 a 1375 2 25 3 1 + -4.7704261362288669E+00 b 1376 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/weights.008.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/weights.008.data new file mode 100644 index 000000000..4abb6020a --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/nnp-data-7/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 1.2954992273782937E+01 a 1 0 1 1 1 + -5.2236189524627905E+00 a 2 0 1 1 2 + 1.1677968684356064E+00 a 3 0 1 1 3 + -1.0916033055763569E+01 a 4 0 1 1 4 + 1.1428726163996391E+01 a 5 0 1 1 5 + -1.0454937716837598E+00 a 6 0 1 1 6 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a 1438 2 13 3 1 + 1.9947806943365927E+00 a 1439 2 14 3 1 + -9.0641411454916010E-01 a 1440 2 15 3 1 + 1.5481853937941197E+00 a 1441 2 16 3 1 + -1.2480265410678020E+00 a 1442 2 17 3 1 + -1.2492094203247230E+00 a 1443 2 18 3 1 + -3.2293062683456126E+00 a 1444 2 19 3 1 + 1.7430884120099384E+00 a 1445 2 20 3 1 + 1.2889772119615710E+00 a 1446 2 21 3 1 + 2.4959043043688331E-01 a 1447 2 22 3 1 + 1.8805421759051451E+00 a 1448 2 23 3 1 + -1.0536525241622892E+00 a 1449 2 24 3 1 + 6.0216848311098614E-01 a 1450 2 25 3 1 + -2.3852130676750254E+00 b 1451 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/scaling.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 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+################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -4.4157283882761122E+00 a 1 0 1 1 1 + -8.0516738849609784E+00 a 2 0 1 1 2 + -4.2397228484975340E+00 a 3 0 1 1 3 + 9.0171972549161268E+00 a 4 0 1 1 4 + -4.6388616539511176E+00 a 5 0 1 1 5 + -7.2045974969647801E+00 a 6 0 1 1 6 + -6.6368253568095698E-02 a 7 0 1 1 7 + -8.4919219860077391E+00 a 8 0 1 1 8 + -1.9944750332012602E+00 a 9 0 1 1 9 + -1.2163716665902846E+00 a 10 0 1 1 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20 3 1 + -7.4489143355370082E+00 a 1371 2 21 3 1 + -1.1117555644151857E+00 a 1372 2 22 3 1 + 3.1111505030602351E+00 a 1373 2 23 3 1 + -5.0717334618096999E+00 a 1374 2 24 3 1 + -1.1170470040781983E+00 a 1375 2 25 3 1 + 3.9611824243197500E+00 b 1376 3 1 diff --git a/examples/nnp-predict/H2O_RPBE-D3_Committee/weights.008.data b/examples/nnp-predict/H2O_RPBE-D3_Committee/weights.008.data new file mode 100644 index 000000000..cd8017c7a --- /dev/null +++ b/examples/nnp-predict/H2O_RPBE-D3_Committee/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -6.5391122974161942E+00 a 1 0 1 1 1 + -5.7921337661595187E+00 a 2 0 1 1 2 + -1.2816149374903357E+01 a 3 0 1 1 3 + -5.1657786134864843E+00 a 4 0 1 1 4 + 2.2579517131017313E-01 a 5 0 1 1 5 + 3.8362257321884985E+00 a 6 0 1 1 6 + 3.8389309860893817E+00 a 7 0 1 1 7 + 1.0005626266773637E+01 a 8 0 1 1 8 + -8.1717093726670731E-01 a 9 0 1 1 9 + -4.8633445811150890E+00 a 10 0 1 1 10 + 3.8869015608077633E+00 a 11 0 1 1 11 + -1.0772852354596192E+00 a 12 0 1 1 12 + 9.2892117498818436E+00 a 13 0 1 1 13 + 9.6137722024315533E+00 a 14 0 1 1 14 + -3.6113874595391091E+00 a 15 0 1 1 15 + 3.0827929425027061E+00 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1447 2 22 3 1 + 1.0094150831716451E+00 a 1448 2 23 3 1 + 2.1445512902003037E+00 a 1449 2 24 3 1 + -3.1366400090201125E+00 a 1450 2 25 3 1 + 1.9805912125628253E+00 b 1451 3 1 diff --git a/src/.vscode/settings.json b/src/.vscode/settings.json new file mode 100644 index 000000000..dfcbe3736 --- /dev/null +++ b/src/.vscode/settings.json @@ -0,0 +1,69 @@ +{ + "files.associations": { + "iosfwd": "cpp", + "array": "cpp", + "atomic": "cpp", + "bit": "cpp", + "*.tcc": "cpp", + "cctype": "cpp", + "cinttypes": "cpp", + "clocale": "cpp", + "cmath": "cpp", + "complex": "cpp", + "cstdarg": "cpp", + "cstddef": "cpp", + "cstdint": "cpp", + "cstdio": "cpp", + "cstdlib": "cpp", + "cstring": "cpp", + "ctime": "cpp", + "cwchar": "cpp", + "cwctype": "cpp", + "deque": "cpp", + "map": "cpp", + "set": "cpp", + "unordered_map": "cpp", + "vector": "cpp", + "exception": "cpp", + "algorithm": "cpp", + "functional": "cpp", + "iterator": "cpp", + "memory": "cpp", + "memory_resource": "cpp", + "numeric": "cpp", + "optional": "cpp", + "random": "cpp", + "string": "cpp", + "string_view": "cpp", + "system_error": "cpp", + "tuple": "cpp", + "type_traits": "cpp", + "utility": "cpp", + "fstream": "cpp", + "initializer_list": "cpp", + "iomanip": "cpp", + "iostream": "cpp", + "istream": "cpp", + "limits": "cpp", + "new": "cpp", + "ostream": "cpp", + "sstream": "cpp", + "stdexcept": "cpp", + "streambuf": "cpp", + "typeinfo": "cpp", + "regex": "cpp", + "orderingmethods": "cpp", + "bitset": "cpp", + "chrono": "cpp", + "condition_variable": "cpp", + "csetjmp": "cpp", + "csignal": "cpp", + "list": "cpp", + "unordered_set": "cpp", + "ratio": "cpp", + "mutex": "cpp", + "shared_mutex": "cpp", + "thread": "cpp", + "cfenv": "cpp" + } +} \ No newline at end of file diff --git a/src/application/nnp-comp2.cpp b/src/application/nnp-comp2.cpp index a332a988c..ebdd9ba45 100644 --- a/src/application/nnp-comp2.cpp +++ b/src/application/nnp-comp2.cpp @@ -168,7 +168,7 @@ int main(int argc, char* argv[]) bool useForces = dataset.settingsKeywordExists("use_short_forces"); dataset.setupSymmetryFunctionScaling(dirNNP + "/scaling.data"); dataset.setupSymmetryFunctionStatistics(false, true, false, false); - dataset.setupNeuralNetworkWeights(dirNNP + "/weights.%03d.data"); + dataset.setupNeuralNetworkWeights(dirNNP,"/weights.%03d.data"); dataset.distributeStructures(false); if (normalize) dataset.toNormalizedUnits(); diff --git a/src/application/nnp-predict.cpp b/src/application/nnp-predict.cpp index 5e8abf542..41324928d 100644 --- a/src/application/nnp-predict.cpp +++ b/src/application/nnp-predict.cpp @@ -65,149 +65,8 @@ int main(int argc, char* argv[]) prediction.log << "\n"; prediction.log << "-----------------------------------------" "--------------------------------------\n"; - prediction.log << strpr("NNP energy: %16.8E\n", - prediction.structure.energy); - prediction.log << "\n"; - prediction.log << "NNP forces:\n"; - for (vector::const_iterator it = s.atoms.begin(); - it != s.atoms.end(); ++it) - { - prediction.log << strpr("%10zu %2s %16.8E %16.8E %16.8E\n", - it->index + 1, - prediction.elementMap[it->element].c_str(), - it->element, - it->f[0], - it->f[1], - it->f[2]); - } - prediction.log << "-----------------------------------------" - "--------------------------------------\n"; - prediction.log << "Writing output files...\n"; - prediction.log << " - energy.out\n"; + prediction.print(); ofstream file; - file.open("energy.out"); - - // File header. - vector title; - vector colName; - vector colInfo; - vector colSize; - title.push_back("Energy comparison."); - colSize.push_back(16); - colName.push_back("Ennp"); - colInfo.push_back("Potential energy predicted by NNP."); - colSize.push_back(16); - colName.push_back("Eref"); - colInfo.push_back("Reference potential energy."); - colSize.push_back(16); - colName.push_back("Ediff"); - colInfo.push_back("Difference between reference and NNP prediction."); - colSize.push_back(16); - colName.push_back("E_offset"); - colInfo.push_back("Sum of atomic offset energies " - "(included in column Ennp)."); - appendLinesToFile(file, - createFileHeader(title, colSize, colName, colInfo)); - - file << strpr("%16.8E %16.8E %16.8E %16.8E\n", - prediction.structure.energy, - prediction.structure.energyRef, - prediction.structure.energyRef - prediction.structure.energy, - prediction.getEnergyOffset(prediction.structure)); - file.close(); - - prediction.log << " - nnatoms.out\n"; - file.open("nnatoms.out"); - - // File header. - title.clear(); - colName.clear(); - colInfo.clear(); - colSize.clear(); - title.push_back("Energy contributions calculated from NNP."); - colSize.push_back(10); - colName.push_back("index"); - colInfo.push_back("Atom index."); - colSize.push_back(2); - colName.push_back("e"); - colInfo.push_back("Element of atom."); - colSize.push_back(16); - colName.push_back("charge"); - colInfo.push_back("Atomic charge (not used)."); - colSize.push_back(16); - colName.push_back("Ennp_atom"); - colInfo.push_back("Atomic energy contribution (physical units, no mean " - "or offset energy added)."); - appendLinesToFile(file, - createFileHeader(title, colSize, colName, colInfo)); - - for (vector::const_iterator it = s.atoms.begin(); - it != s.atoms.end(); ++it) - { - file << strpr("%10d %2s %16.8E %16.8E\n", - it->index, - prediction.elementMap[it->element].c_str(), - it->charge, - it->energy); - } - file.close(); - - prediction.log << " - nnforces.out\n"; - file.open("nnforces.out"); - - // File header. - title.clear(); - colName.clear(); - colInfo.clear(); - colSize.clear(); - title.push_back("Atomic force comparison (ordered by atom index)."); - colSize.push_back(16); - colName.push_back("fx"); - colInfo.push_back("Force in x direction."); - colSize.push_back(16); - colName.push_back("fy"); - colInfo.push_back("Force in y direction."); - colSize.push_back(16); - colName.push_back("fz"); - colInfo.push_back("Force in z direction."); - colSize.push_back(16); - colName.push_back("fxRef"); - colInfo.push_back("Reference force in x direction."); - colSize.push_back(16); - colName.push_back("fyRef"); - colInfo.push_back("Reference force in y direction."); - colSize.push_back(16); - colName.push_back("fzRef"); - colInfo.push_back("Reference force in z direction."); - colSize.push_back(16); - colName.push_back("fxDiff"); - colInfo.push_back("Difference between reference and NNP force in x dir."); - colSize.push_back(16); - colName.push_back("fyDiff"); - colInfo.push_back("Difference between reference and NNP force in y dir."); - colSize.push_back(16); - colName.push_back("fzDiff"); - colInfo.push_back("Difference between reference and NNP force in z dir."); - appendLinesToFile(file, - createFileHeader(title, colSize, colName, colInfo)); - - for (vector::const_iterator it = s.atoms.begin(); - it != s.atoms.end(); ++it) - { - file << strpr("%16.8E %16.8E %16.8E %16.8E %16.8E " - "%16.8E %16.8E %16.8E %16.8E\n", - it->f[0], - it->f[1], - it->f[2], - it->fRef[0], - it->fRef[1], - it->fRef[2], - it->fRef[0] - it->f[0], - it->fRef[1] - it->f[1], - it->fRef[2] - it->f[2]); - } - file.close(); - prediction.log << "Writing structure with NNP prediction " "to \"output.data\".\n"; file.open("output.data"); diff --git a/src/application/nnp-train.cpp b/src/application/nnp-train.cpp index b65b152bd..f0992fe3a 100644 --- a/src/application/nnp-train.cpp +++ b/src/application/nnp-train.cpp @@ -52,6 +52,7 @@ int main(int argc, char* argv[]) training.setupMPI(); training.initialize(); training.loadSettingsFile(); + training.committeeException(); training.setStage(stage); training.setupGeneric(); training.setupSymmetryFunctionScaling(); diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp index 4ba757c97..ee06a9f08 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp @@ -58,12 +58,32 @@ void PairNNP::compute(int eflag, int vflag) handleExtrapolationWarnings(); } - // Calculate forces of local and ghost atoms. - interface.getForces(atom->f); - + // Get committee size from setting file + comSize = interface.getComSize(); + + // Calculate forces of local and ghost atoms and committee disagreement. + if (comSize > 1 && calcd > 0 && update->ntimestep % calcd == 0 && maxcdf > 0.000001) + { + globalNumAtoms = interface.reduceNumAtoms(); + interface.getForcesCom(atom->f, globalNumAtoms); + std::vector globalForceCom = interface.reduceForceCom(globalNumAtoms); + maxForceCom = interface.getComDisForce(globalForceCom, comSize, wricdf, update->ntimestep); + } + else { + interface.getForces(atom->f); + } // Add energy contribution to total energy. if (eflag_global) - ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),0.0,0.0,0.0,0.0,0.0); + { + ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),0.0,0.0,0.0,0.0,0.0); + if (maxcde > 0.000001 && comSize > 1 && calcd > 0 && update->ntimestep % calcd == 0) + { + std::vector globalEnergyCom = interface.reduceEnergyCom(); + globalNumAtoms = interface.reduceNumAtoms(); + if(comm->me == 0){ + maxEnergyCom = interface.getComDisEnergy(globalEnergyCom, globalNumAtoms, wricde, update->ntimestep);} + } + } // Add atomic energy if requested (CAUTION: no physical meaning!). if (eflag_atom) @@ -91,6 +111,15 @@ void PairNNP::settings(int narg, char **arg) showew = true; showewsum = 0; maxew = 0; + globalNumAtoms = 1; + comSize = 1; + calcd = 1; + wricdf = 1.0; + wricde = 1.0; + maxcdf = 0.0; + maxcde = 0.0; + maxForceCom = 0.0; + maxEnergyCom = 0.0; resetew = false; cflength = 1.0; cfenergy = 1.0; @@ -165,6 +194,36 @@ void PairNNP::settings(int narg, char **arg) error->all(FLERR,"Illegal pair_style command"); cfenergy = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; + // calculate committee disagreement for each calcd step + } else if (strcmp(arg[iarg],"calcd") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + calcd = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + iarg += 2; + // write to file force committee disagreement if wricd is exceeded + } else if (strcmp(arg[iarg],"wricdf") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + wricdf = utils::numeric(FLERR,arg[iarg+1],false,lmp); + iarg += 2; + // write to file energy committee disagreement if wricd is exceeded + } else if (strcmp(arg[iarg],"wricde") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + wricde = utils::numeric(FLERR,arg[iarg+1],false,lmp); + iarg += 2; + // force committee disagreement threshold for stopping calculation + } else if (strcmp(arg[iarg],"maxcdf") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + maxcdf = utils::numeric(FLERR,arg[iarg+1],false,lmp); + iarg += 2; + // energy committee disagreement threshold for stopping calculation + } else if (strcmp(arg[iarg],"maxcde") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + maxcde = utils::numeric(FLERR,arg[iarg+1],false,lmp); + iarg += 2; } else error->all(FLERR,"Illegal pair_style command"); } } @@ -409,6 +468,22 @@ void PairNNP::handleExtrapolationWarnings() error->one(FLERR,"Too many extrapolation warnings"); } + // Stop if force committee disagreement is exceeded. + if (comSize > 1 && calcd > 0 && update->ntimestep % calcd == 0 && maxcdf > 0.000001) { + if (maxForceCom > maxcdf) { + error->one(FLERR,"Force committee disagreement exceeded set threshold (check maxcdf)"); + } + } + + // Stop if energy committee disagreement is exceeded. + if(comm->me == 0){ + if (maxcde > 0.000001 && comSize > 1 && calcd > 0 && update->ntimestep % calcd == 0) { + if (maxEnergyCom > maxcde) { + error->one(FLERR,"Energy committee disagreement exceeded set threshold (check maxcde)"); + } + } + } + // Reset internal extrapolation warnings counters. interface.clearExtrapolationWarnings(); } diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h index 7b9e6ff9d..5cc378039 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h @@ -44,13 +44,23 @@ class PairNNP : public Pair { bool resetew; int showewsum; int maxew; + int globalNumAtoms; + int comSize; + int calcd; long numExtrapolationWarningsTotal; long numExtrapolationWarningsSummary; double cflength; double cfenergy; double maxCutoffRadius; + double wricdf; + double wricde; + double maxcdf; + double maxcde; + double maxForceCom; + double maxEnergyCom; char* directory; char* emap; + nnp::InterfaceLammps interface; }; diff --git a/src/libnnp/Atom.cpp b/src/libnnp/Atom.cpp index 6f56eaae5..531f898f1 100644 --- a/src/libnnp/Atom.cpp +++ b/src/libnnp/Atom.cpp @@ -116,6 +116,11 @@ void Atom::toPhysicalUnits(double convEnergy, double convLength) r /= convLength; f /= convEnergy / convLength; fRef /= convEnergy / convLength; + for (auto& f : fCom) + { + f /= convEnergy / convLength; + } + committeeDisagreement /= convEnergy / convLength; if (hasSymmetryFunctionDerivatives) { for (size_t i = 0; i < numSymmetryFunctions; ++i) @@ -514,3 +519,37 @@ vector Atom::Neighbor::info() const return v; } + +Vec3D Atom::averageForce() const +{ + Vec3D forceSum = {0.0, 0.0, 0.0}; + for (size_t c = 0; c < fCom.size(); ++c) + { + for (size_t i = 0; i < 3; ++i) + { + forceSum[i] += fCom.at(c)[i]; + } + } + + return forceSum/fCom.size(); +} + +Vec3D Atom::calcDisagreement() const +{ + Vec3D forceSum = {0.0, 0.0, 0.0}; + size_t comSize = fCom.size(); + for (size_t c = 0; c < comSize; ++c) + { + for (size_t i = 0; i < 3; ++i) + { + double const diff = f[i] - fCom.at(c)[i]; + forceSum[i] += diff * diff; + } + } + for (size_t i = 0; i < 3; ++i) + { + forceSum[i] = sqrt(forceSum[i] / comSize); + } + + return forceSum; +} diff --git a/src/libnnp/Atom.h b/src/libnnp/Atom.h index 43c44258b..a7708bd12 100644 --- a/src/libnnp/Atom.h +++ b/src/libnnp/Atom.h @@ -120,6 +120,8 @@ struct Atom Vec3D f; /// Reference force vector from data set. Vec3D fRef; + /// Committee force disagreement + Vec3D committeeDisagreement; /// List of unique neighbor indices (don't count multiple PBC images). std::vector neighborsUnique; /// Number of neighbors per element. @@ -130,10 +132,15 @@ struct Atom /// Cache size for each element. std::vector cacheSizePerElement; #endif + /// Same as #energy but for all committee members. + std::vector energyCom; /// Symmetry function values std::vector G; /// Derivative of atomic energy with respect to symmetry functions. std::vector dEdG; + /// Same as dEdG, but for the whole committee. + std::vector< + std::vector> dEdGCom; /// Derivative of atomic charge with respect to symmetry functions. std::vector dQdG; #ifdef N2P2_FULL_SFD_MEMORY @@ -141,6 +148,8 @@ struct Atom /// coordinate. std::vector dGdxia; #endif + /// Same as #f but for the whole committee. + std::vector fCom; /// Derivative of symmetry functions with respect to this atom's /// coordinates. std::vector dGdr; @@ -253,6 +262,15 @@ struct Atom * @return Lines with atom information. */ std::vector info() const; + /** Calculate committee average force. + * + * @return Return committee force. + */ + Vec3D averageForce() const; + /** Calculate committee disagreement for force. + * @return Return commitee disagreement for force. + */ + Vec3D calcDisagreement() const; }; inline bool Atom::Neighbor::operator!=(Atom::Neighbor const& rhs) const diff --git a/src/libnnp/Element.h b/src/libnnp/Element.h index 4b827492b..dd24fc820 100644 --- a/src/libnnp/Element.h +++ b/src/libnnp/Element.h @@ -66,6 +66,12 @@ class Element /** Set #atomicEnergyOffset. */ void setAtomicEnergyOffset(double atomicEnergyOffset); + /** Set NN ID suffixes for all committee members. + * + * @param[in] committeeIds Vector containing all committee suffixes. + */ + void setCommitteeIds(std::vector< + std::string> committeeIds); /** Get #index. */ std::size_t getIndex() const; @@ -241,6 +247,8 @@ class Element std::string symbol; /// Number of relevant symmetry functions for each neighbor element. std::vector symmetryFunctionNumTable; + /// ID suffixes of neural network committee members. + std::vector committeeIds; /// List of symmetry function indices relevant for each neighbor element. std::vector> symmetryFunctionTable; #ifndef N2P2_NO_SF_CACHE @@ -264,6 +272,13 @@ inline void Element::setAtomicEnergyOffset(double atomicEnergyOffset) return; } +inline void Element::setCommitteeIds(std::vector committeeIds) +{ + this->committeeIds = committeeIds; + + return; +} + inline size_t Element::getIndex() const { return index; diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 90f9e218f..7290dd524 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -21,7 +21,7 @@ #ifdef _OPENMP #include #endif -#include // std::min, std::max, std::remove_if +#include // std::min, std::max, std::remove_if, std::transform #include // atoi, atof #include // std::ifstream #ifndef N2P2_NO_SF_CACHE @@ -34,16 +34,18 @@ using namespace std; using namespace nnp; -Mode::Mode() : nnpType (NNPType::SHORT_ONLY), - normalize (false ), - checkExtrapolationWarnings(false ), - useChargeNN (false ), - numElements (0 ), - maxCutoffRadius (0.0 ), - cutoffAlpha (0.0 ), - meanEnergy (0.0 ), - convEnergy (1.0 ), - convLength (1.0 ) +Mode::Mode() : nnpType (NNPType::SHORT_ONLY ), + committeeMode (CommitteeMode::DISABLED), + normalize (false ), + checkExtrapolationWarnings(false ), + useChargeNN (false ), + numElements (0 ), + committeeSize (1 ), + maxCutoffRadius (0.0 ), + cutoffAlpha (0.0 ), + meanEnergy (0.0 ), + convEnergy (1.0 ), + convLength (1.0 ) { } @@ -188,12 +190,60 @@ void Mode::loadSettingsFile(string const& fileName) throw runtime_error("ERROR: Unknown NNP type.\n"); } + if (settings.keywordExists("committee_mode")) + { + string committeeModeString = settings["committee_mode"]; + transform(committeeModeString.begin(), + committeeModeString.end(), + committeeModeString.begin(), + ::tolower); + if (committeeModeString == "disabled") + { + committeeMode = CommitteeMode::DISABLED; + } + else if (committeeModeString == "validation") + { + committeeMode = CommitteeMode::VALIDATION; + log << "Committee mode is set to \"validation\":\n"; + log << "A single NN predicts, all NNs are used for validation.\n"; + } + else if (committeeModeString == "prediction") + { + committeeMode = CommitteeMode::PREDICTION; + log << "Committee mode is set to \"prediction\":\n"; + log << "The average of all NNs is used for prediction.\n"; + } + else + { + throw runtime_error("ERROR: Unknown committee mode.\n"); + } + if ((committeeMode == CommitteeMode::VALIDATION || + committeeMode == CommitteeMode::PREDICTION)) + { + vector committeeArgs = split(settings["committee_data"]); + committeePrefix = committeeArgs.at(0); + committeeSize = atoi(committeeArgs.at(1).c_str()); + log << strpr("Committee-NNP dir prefix: %s\n", + committeePrefix.c_str()); + log << strpr("Committee-NNP size : %zu\n", committeeSize); + } + } + log << "*****************************************" "**************************************\n"; return; } +void Mode::committeeException() +{ + if (committeeSize != 1) + { + throw runtime_error("ERROR: Committee training is not implemented. " + "Set committee size to 1.\n"); + } +} + void Mode::setupGeneric() { setupNormalization(); @@ -1071,6 +1121,29 @@ void Mode::setupNeuralNetwork() log << "-----------------------------------------" "--------------------------------------\n"; + if ((committeeMode == CommitteeMode::VALIDATION || + committeeMode == CommitteeMode::PREDICTION)) + { + vector committeeArgs = split(settings["committee_data"]); + committeePrefix = committeeArgs.at(0); + committeeSize = atoi(committeeArgs.at(1).c_str()); + log << strpr("Committee-NNP dir prefix: %s\n", + committeePrefix.c_str()); + log << strpr("Committee-NNP size : %zu\n", committeeSize); + } + for (size_t i = 0; i < committeeSize; ++i) + { + // First committee member is NN without suffix. + if (i == 0) committeeIds.push_back(""); + // All others have committee suffix appended. + else committeeIds.push_back(strpr("-committee-%zu", i)); + } + // Set committee Ids also in each element. + for (auto& e : elements) e.setCommitteeIds(committeeIds); + log << "-----------------------------------------" + "--------------------------------------\n"; + + for (size_t i = 0; i < numElements; ++i) { Element& e = elements.at(i); @@ -1079,13 +1152,19 @@ void Mode::setupNeuralNetwork() t.numNeuronsPerLayer[0] = e.numSymmetryFunctions(); // Need one extra neuron for atomic charge. if (nnpType == NNPType::SHORT_CHARGE_NN) t.numNeuronsPerLayer[0]++; - e.neuralNetworks.emplace(piecewise_construct, - forward_as_tuple("short"), - forward_as_tuple( - t.numLayers, - t.numNeuronsPerLayer.data(), - t.activationFunctionsPerLayer.data())); - e.neuralNetworks.at("short").setNormalizeNeurons(normalizeNeurons); + // This loop will execute at least for j = 0 (non-committee case). + for (size_t j = 0; j < committeeSize; ++j) + { + string id = "short" + committeeIds.at(j); + e.neuralNetworks.emplace( + piecewise_construct, + forward_as_tuple(id), + forward_as_tuple( + t.numLayers, + t.numNeuronsPerLayer.data(), + t.activationFunctionsPerLayer.data())); + e.neuralNetworks.at(id).setNormalizeNeurons(normalizeNeurons); + } log << strpr("Atomic short range NN for " "element %2s :\n", e.getSymbol().c_str()); log << e.neuralNetworks.at("short").info(); @@ -1093,15 +1172,20 @@ void Mode::setupNeuralNetwork() "--------------------------------------\n"; if (useChargeNN) { - e.neuralNetworks.emplace( + // This loop will execute at least for j = 0 (non-committee case). + for (size_t j = 0; j < committeeSize; ++j) + { + string id = "charge" + committeeIds.at(j); + e.neuralNetworks.emplace( piecewise_construct, - forward_as_tuple("charge"), + forward_as_tuple(id), forward_as_tuple( t.numLayers, t.numNeuronsPerLayer.data(), t.activationFunctionsPerLayer.data())); - e.neuralNetworks.at("charge") - .setNormalizeNeurons(normalizeNeurons); + e.neuralNetworks.at(id) + .setNormalizeNeurons(normalizeNeurons); + } log << strpr("Atomic charge NN for " "element %2s :\n", e.getSymbol().c_str()); log << e.neuralNetworks.at("charge").info(); @@ -1116,7 +1200,8 @@ void Mode::setupNeuralNetwork() return; } -void Mode::setupNeuralNetworkWeights(string const& fileNameFormatShort, +void Mode::setupNeuralNetworkWeights(string const& fileDir, + string const& fileNameFormatShort, string const& fileNameFormatCharge) { log << "\n"; @@ -1126,12 +1211,12 @@ void Mode::setupNeuralNetworkWeights(string const& fileNameFormatShort, log << strpr("Short NN weight file name format: %s\n", fileNameFormatShort.c_str()); - readNeuralNetworkWeights("short", fileNameFormatShort); + readNeuralNetworkWeights("short", fileDir, fileNameFormatShort); if (useChargeNN) { log << strpr("Charge NN weight file name format: %s\n", fileNameFormatCharge.c_str()); - readNeuralNetworkWeights("charge", fileNameFormatCharge); + readNeuralNetworkWeights("charge", fileDir, fileNameFormatCharge); } log << "*****************************************" @@ -1308,15 +1393,27 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, for (vector::iterator it = structure.atoms.begin(); it != structure.atoms.end(); ++it) { - NeuralNetwork& nn = elements.at(it->element) - .neuralNetworks.at("short"); - nn.setInput(&((it->G).front())); - nn.propagate(); - if (derivatives) + it->dEdGCom.resize(committeeSize); + it->energyCom.resize(committeeSize); + for (size_t c = 0; c < committeeSize; ++c) { - nn.calculateDEdG(&((it->dEdG).front())); + string id = "short" + committeeIds.at(c); + NeuralNetwork& nn = elements.at(it->element) + .neuralNetworks.at(id); + nn.setInput(&((it->G).front())); + nn.propagate(); + + if (derivatives) + { + it->dEdGCom.at(c).resize(it->dEdG.size()); + nn.calculateDEdG(&((it->dEdGCom.at(c)).front())); + if (c == 0) copy(it->dEdGCom.at(c).begin(), + it->dEdGCom.at(c).end(), + it->dEdG.begin()); + } + nn.getOutput(&(it->energyCom.at(c))); + if (c == 0) it->energy = it->energyCom.at(c); } - nn.getOutput(&(it->energy)); } } else if (nnpType == NNPType::SHORT_CHARGE_NN) @@ -1359,13 +1456,32 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, void Mode::calculateEnergy(Structure& structure) const { // Loop over all atoms and add atomic contributions to total energy. - structure.energy = 0.0; - for (vector::iterator it = structure.atoms.begin(); - it != structure.atoms.end(); ++it) + structure.energyCom.resize(committeeSize); + for (size_t c = 0; c < committeeSize; ++c) { - structure.energy += it->energy; + double energySum = 0.0; + for (vector::iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + energySum += it->energyCom.at(c); + } + structure.energyCom.at(c) = energySum; } + if (committeeMode != CommitteeMode::PREDICTION) + { + structure.energy = structure.energyCom.at(0); + } + else + { + structure.energy = structure.averageEnergy(); + } + + if (committeeMode != CommitteeMode::DISABLED) + { + structure.committeeDisagreement = structure.calcDisagreement(); + } + return; } @@ -1393,59 +1509,72 @@ void Mode::calculateForces(Structure& structure) const { // Set pointer to atom. ai = &(structure.atoms.at(i)); - - // Reset forces. - ai->f[0] = 0.0; - ai->f[1] = 0.0; - ai->f[2] = 0.0; - - // First add force contributions from atom i itself (gradient of - // atomic energy E_i). - for (size_t j = 0; j < ai->numSymmetryFunctions; ++j) + ai->fCom.resize(committeeSize); + for (size_t c = 0; c < committeeSize; ++c) { - ai->f -= ai->dEdG.at(j) * ai->dGdr.at(j); - } + // Reset forces. + ai->fCom.at(c)[0] = 0.0; + ai->fCom.at(c)[1] = 0.0; + ai->fCom.at(c)[2] = 0.0; + + // First add force contributions from atom i itself (gradient of + // atomic energy E_i). + for (size_t j = 0; j < ai->numSymmetryFunctions; ++j) + { + ai->fCom.at(c) -= ai->dEdGCom.at(c).at(j) * ai->dGdr.at(j); + } - // Now loop over all neighbor atoms j of atom i. These may hold - // non-zero derivatives of their symmetry functions with respect to - // atom i's coordinates. Some atoms may appear multiple times in the - // neighbor list because of periodic boundary conditions. To avoid - // that the same contributions are added multiple times use the - // "unique neighbor" list. This list contains also the central atom - // index as first entry and hence also adds contributions of periodic - // images of the central atom (happens when cutoff radii larger than - // cell vector lengths are used). - for (vector::const_iterator it = ai->neighborsUnique.begin(); - it != ai->neighborsUnique.end(); ++it) - { - // Define shortcut for atom j (aj). - Atom& aj = structure.atoms.at(*it); + // Now loop over all neighbor atoms j of atom i. These may hold + // non-zero derivatives of their symmetry functions with respect to + // atom i's coordinates. Some atoms may appear multiple times in + // the neighbor list because of periodic boundary conditions. To + // avoid that the same contributions are added multiple times use + // the "unique neighbor" list. This list contains also the central + // atom index as first entry and hence also adds contributions of + // periodic images of the central atom (happens when cutoff radii + // larger than cell vector lengths are used). + for (vector::const_iterator it = + ai->neighborsUnique.begin(); + it != ai->neighborsUnique.end(); ++it) + { + // Define shortcut for atom j (aj). + Atom& aj = structure.atoms.at(*it); #ifndef N2P2_FULL_SFD_MEMORY - vector > const& tableFull - = elements.at(aj.element).getSymmetryFunctionTable(); + vector > const& tableFull + = elements.at(aj.element).getSymmetryFunctionTable(); #endif - // Loop over atom j's neighbors (n), atom i should be one of them. - for (vector::const_iterator n = - aj.neighbors.begin(); n != aj.neighbors.end(); ++n) - { - // If atom j's neighbor is atom i add force contributions. - if (n->index == ai->index) + // Loop over atom j's neighbors (n), atom i should be one of + // them. + for (vector::const_iterator n = + aj.neighbors.begin(); n != aj.neighbors.end(); ++n) { -#ifndef N2P2_FULL_SFD_MEMORY - vector const& table = tableFull.at(n->element); - for (size_t j = 0; j < n->dGdr.size(); ++j) + // If atom j's neighbor is atom i add force contributions. + if (n->index == ai->index) { - ai->f -= aj.dEdG.at(table.at(j)) * n->dGdr.at(j); - } +#ifndef N2P2_FULL_SFD_MEMORY + vector const& table = tableFull.at(n->element); + for (size_t j = 0; j < n->dGdr.size(); ++j) + { + ai->fCom.at(c) -= aj.dEdGCom.at(c).at(table.at(j)) + * n->dGdr.at(j); + } #else - for (size_t j = 0; j < aj.numSymmetryFunctions; ++j) - { - ai->f -= aj.dEdG.at(j) * n->dGdr.at(j); - } + for (size_t j = 0; j < aj.numSymmetryFunctions; ++j) + { + ai->fCom.at(c) -= aj.dEdGCom.at(c).at(j) + * n->dGdr.at(j); + } #endif + } } } } + if (committeeMode != CommitteeMode::PREDICTION) ai->f = ai->fCom.at(0); + else ai->f = ai->averageForce(); + if (committeeMode != CommitteeMode::DISABLED) + { + ai->committeeDisagreement = ai->calcDisagreement(); + } } return; @@ -1464,6 +1593,11 @@ void Mode::addEnergyOffset(Structure& structure, bool ref) { structure.energy += structure.numAtomsPerElement.at(i) * elements.at(i).getAtomicEnergyOffset(); + for (size_t c = 0; c < committeeSize; ++c) + { + structure.energyCom.at(c) += structure.numAtomsPerElement.at(i) + * elements.at(i).getAtomicEnergyOffset(); + } } } @@ -1690,6 +1824,7 @@ vector Mode::pruneSymmetryFunctionsSensitivity( } void Mode::readNeuralNetworkWeights(string const& type, + string const& fileDir, string const& fileNameFormat) { string s = ""; @@ -1699,21 +1834,27 @@ void Mode::readNeuralNetworkWeights(string const& type, { throw runtime_error("ERROR: Unknown neural network type.\n"); } - for (vector::iterator it = elements.begin(); it != elements.end(); ++it) { - string fileName = strpr(fileNameFormat.c_str(), - it->getAtomicNumber()); - log << strpr("Setting %s weights for element %2s from file: %s\n", - s.c_str(), - it->getSymbol().c_str(), - fileName.c_str()); - vector weights = readColumnsFromFile(fileName, - vector(1, 0) - ).at(0); - NeuralNetwork& nn = it->neuralNetworks.at(type); - nn.setConnections(&(weights.front())); + for (size_t c = 0; c < committeeSize; ++c) + { + string fileName = strpr(fileNameFormat.c_str(), + it->getAtomicNumber()); + string committeeDir = committeePrefix + strpr("-%zu/", c); + if (c > 0) fileName = fileDir + committeeDir + fileName; + else fileName = fileDir + fileName; + log << strpr("Setting %s weights for element %2s from file: %s\n", + s.c_str(), + it->getSymbol().c_str(), + fileName.c_str()); + vector weights = readColumnsFromFile(fileName, + vector(1, 0) + ).at(0); + NeuralNetwork& nn = it->neuralNetworks.at(type + + committeeIds.at(c)); + nn.setConnections(&(weights.front())); + } } return; diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index dbd9e0865..be0ca078f 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -90,6 +90,17 @@ class Mode SHORT_CHARGE_NN }; + /// Describes how multiple NNs in a committee should be used. + enum class CommitteeMode + { + /// No committee functionality used, only single NN prediction. + DISABLED, + /// Only a single NN predicts, all toghether are used for validation. + VALIDATION, + /// All committee NNs are averaged for predicition. + PREDICTION + }; + Mode(); /** Write welcome message with version information. */ @@ -100,6 +111,10 @@ class Mode */ void loadSettingsFile(std::string const& fileName = "input.nn"); + /** Check if committeeSize is 1. If not, throw error. + * Committee training is not implemented. + */ + void committeeException(); /** Combine multiple setup routines and provide a basic NNP setup. * * Sets up elements, symmetry functions, symmetry function groups, neural @@ -222,6 +237,8 @@ class Mode * per line, see NeuralNetwork::setConnections() for the correct order. */ virtual void setupNeuralNetworkWeights( + std::string const& fileDir + = "", std::string const& fileNameFormatShort = "weights.%03zu.data", std::string const& fileNameFormatCharge @@ -502,11 +519,15 @@ class Mode protected: NNPType nnpType; + CommitteeMode committeeMode; bool normalize; bool checkExtrapolationWarnings; bool useChargeNN; std::size_t numElements; + std::size_t committeeSize; + std::string committeePrefix; std::vector minNeighbors; + std::vector committeeIds; std::vector minCutoffRadius; double maxCutoffRadius; double cutoffAlpha; @@ -524,6 +545,7 @@ class Mode * @param[in] fileNameFormat Weights file name format. */ void readNeuralNetworkWeights(std::string const& type, + std::string const& fileDir, std::string const& fileName); }; diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp index e86b80cbd..3cdc58816 100644 --- a/src/libnnp/Prediction.cpp +++ b/src/libnnp/Prediction.cpp @@ -25,6 +25,7 @@ using namespace nnp; Prediction::Prediction() : Mode(), fileNameSettings ("input.nn" ), fileNameScaling ("scaling.data" ), + formatWeightsDir (""), formatWeightsFilesShort ("weights.%03zu.data" ), formatWeightsFilesCharge("weightse.%03zu.data") { @@ -36,7 +37,8 @@ void Prediction::setup() loadSettingsFile(fileNameSettings); setupGeneric(); setupSymmetryFunctionScaling(fileNameScaling); - setupNeuralNetworkWeights(formatWeightsFilesShort, + setupNeuralNetworkWeights(formatWeightsDir, + formatWeightsFilesShort, formatWeightsFilesCharge); setupSymmetryFunctionStatistics(false, false, true, false); } @@ -79,3 +81,259 @@ void Prediction::predict() return; } + +void Prediction::print() +{ + if (committeeMode == CommitteeMode::DISABLED) + { + log << strpr("NNP energy: %16.8E\n", + structure.energy); + log << "\n"; + log << "NNP forces:\n"; + for (vector::const_iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + log << strpr("%10zu %2s %16.8E %16.8E %16.8E\n", + it->index + 1, + elementMap[it->element].c_str(), + it->element, + it->f[0], + it->f[1], + it->f[2]); + } + } + else + { + log << strpr("Committee has %i members.\n",committeeSize); + log << "-----------------------------------------" + "--------------------------------------\n"; + if (committeeMode == CommitteeMode::VALIDATION) + log << strpr("NNP energy | committee energy disagreement:\n"); + else + log << strpr("NNP committee energy | committee energy disagreement:\n"); + log << strpr(" %16.8E | %16.8E\n",structure.energy, structure.committeeDisagreement); + log << "\n"; + if (committeeMode == CommitteeMode::VALIDATION) + log << "NNP forces | committee force disagreements:\n"; + else + log << "NNP committee forces | committee forces disagreement:\n"; + for (vector::const_iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + log << strpr("%10zu %2s %16.8E %16.8E %16.8E | %16.8E %16.8E %16.8E\n", + it->index + 1, + elementMap[it->element].c_str(), + it->element, + it->f[0], + it->f[1], + it->f[2], + it->committeeDisagreement[0], + it->committeeDisagreement[1], + it->committeeDisagreement[2]); + } + ofstream comMembers; + comMembers.open("committee-members.log"); + comMembers << "-----------------------------------------" + "--------------------------------------\n"; + comMembers << "Committee energy: \n"; + comMembers << "-----------------------------------------" + "--------------------------------------\n"; + for (size_t c = 0; c < structure.energyCom.size(); ++c) + comMembers << strpr("%10zu %16.8E\n",c,structure.energyCom[c]); + comMembers << "\n-----------------------------------------" + "--------------------------------------\n"; + comMembers << "AtomIndex CommitteeMember Element Force(x) Force(y) Force(z)\n"; + comMembers << "-----------------------------------------" + "--------------------------------------\n"; + for (vector::const_iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + for (size_t c = 0; c < it->fCom.size(); ++c) + { + comMembers << strpr("%10zu %3i %2s %16.8E %16.8E %16.8E\n", + it->index + 1, + c, + elementMap[it->element].c_str(), + it->element, + it->fCom.at(c)[0], + it->fCom.at(c)[1], + it->fCom.at(c)[2]); + } + } + comMembers.close(); + } + log << "-----------------------------------------" + "--------------------------------------\n"; + log << "Writing output files...\n"; + log << " - energy.out\n"; + ofstream file; + file.open("energy.out"); + + // File header. + vector title; + vector colName; + vector colInfo; + vector colSize; + title.push_back("Energy comparison."); + colSize.push_back(16); + colName.push_back("Ennp"); + colInfo.push_back("Potential energy predicted by NNP."); + colSize.push_back(16); + colName.push_back("Eref"); + colInfo.push_back("Reference potential energy."); + colSize.push_back(16); + colName.push_back("Ediff"); + colInfo.push_back("Difference between reference and NNP prediction."); + colSize.push_back(16); + if (committeeMode != CommitteeMode::DISABLED) + { + colName.push_back("Ecomm"); + colInfo.push_back("Committee disagreement."); + colSize.push_back(16); + } + colName.push_back("E_offset"); + colInfo.push_back("Sum of atomic offset energies " + "(included in column Ennp)."); + appendLinesToFile(file, + createFileHeader(title, colSize, colName, colInfo)); + if (committeeMode == CommitteeMode::DISABLED) + { + file << strpr("%16.8E %16.8E %16.8E %16.8E\n", + structure.energy, + structure.energyRef, + structure.energyRef - structure.energy, + getEnergyOffset(structure)); + } + else + { + file << strpr("%16.8E %16.8E %16.8E %16.8E %16.8E\n", + structure.energy, + structure.energyRef, + structure.energyRef - structure.energy, + structure.committeeDisagreement, + getEnergyOffset(structure)); + } + file.close(); + + log << " - nnatoms.out\n"; + file.open("nnatoms.out"); + + // File header. + title.clear(); + colName.clear(); + colInfo.clear(); + colSize.clear(); + title.push_back("Energy contributions calculated from NNP."); + colSize.push_back(10); + colName.push_back("index"); + colInfo.push_back("Atom index."); + colSize.push_back(2); + colName.push_back("e"); + colInfo.push_back("Element of atom."); + colSize.push_back(16); + colName.push_back("charge"); + colInfo.push_back("Atomic charge (not used)."); + colSize.push_back(16); + colName.push_back("Ennp_atom"); + colInfo.push_back("Atomic energy contribution (physical units, no mean " + "or offset energy added)."); + appendLinesToFile(file, + createFileHeader(title, colSize, colName, colInfo)); + for (vector::const_iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + file << strpr("%10d %2s %16.8E %16.8E\n", + it->index, + elementMap[it->element].c_str(), + it->charge, + it->energy); + } + file.close(); + + log << " - nnforces.out\n"; + file.open("nnforces.out"); + + // File header. + title.clear(); + colName.clear(); + colInfo.clear(); + colSize.clear(); + title.push_back("Atomic force comparison (ordered by atom index)."); + colSize.push_back(16); + colName.push_back("fx"); + colInfo.push_back("Force in x direction."); + colSize.push_back(16); + colName.push_back("fy"); + colInfo.push_back("Force in y direction."); + colSize.push_back(16); + colName.push_back("fz"); + colInfo.push_back("Force in z direction."); + colSize.push_back(16); + colName.push_back("fxRef"); + colInfo.push_back("Reference force in x direction."); + colSize.push_back(16); + colName.push_back("fyRef"); + colInfo.push_back("Reference force in y direction."); + colSize.push_back(16); + colName.push_back("fzRef"); + colInfo.push_back("Reference force in z direction."); + colSize.push_back(16); + colName.push_back("fxDiff"); + colInfo.push_back("Difference between reference and NNP force in x dir."); + colSize.push_back(16); + colName.push_back("fyDiff"); + colInfo.push_back("Difference between reference and NNP force in y dir."); + colSize.push_back(16); + colName.push_back("fzDiff"); + colInfo.push_back("Difference between reference and NNP force in z dir."); + if (committeeMode != CommitteeMode::DISABLED) + { + colSize.push_back(16); + colName.push_back("fxComm"); + colInfo.push_back("Committee disagreement in x dir."); + colSize.push_back(16); + colName.push_back("fyComm"); + colInfo.push_back("Committee disagreement in y dir."); + colSize.push_back(16); + colName.push_back("fzComm"); + colInfo.push_back("Committee disagreement in z dir."); + } + appendLinesToFile(file, + createFileHeader(title, colSize, colName, colInfo)); + for (vector::const_iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + if (committeeMode == CommitteeMode::DISABLED) + { + file << strpr("%16.8E %16.8E %16.8E %16.8E %16.8E " + "%16.8E %16.8E %16.8E %16.8E\n", + it->f[0], + it->f[1], + it->f[2], + it->fRef[0], + it->fRef[1], + it->fRef[2], + it->fRef[0] - it->f[0], + it->fRef[1] - it->f[1], + it->fRef[2] - it->f[2]); + } + else + { + file << strpr("%16.8E %16.8E %16.8E %16.8E %16.8E " + "%16.8E %16.8E %16.8E %16.8E %16.8E %16.8E %16.8E\n", + it->f[0], + it->f[1], + it->f[2], + it->fRef[0], + it->fRef[1], + it->fRef[2], + it->fRef[0] - it->f[0], + it->fRef[1] - it->f[1], + it->fRef[2] - it->f[2], + it->committeeDisagreement[0], + it->committeeDisagreement[1], + it->committeeDisagreement[2]); + } + } + file.close(); +} diff --git a/src/libnnp/Prediction.h b/src/libnnp/Prediction.h index b20499ead..fc4e67209 100644 --- a/src/libnnp/Prediction.h +++ b/src/libnnp/Prediction.h @@ -31,9 +31,11 @@ class Prediction : public Mode void readStructureFromFile(std::string const& fileName = "input.data"); void setup(); void predict(); + void print(); std::string fileNameSettings; std::string fileNameScaling; + std::string formatWeightsDir; std::string formatWeightsFilesShort; std::string formatWeightsFilesCharge; Structure structure; diff --git a/src/libnnp/Settings.cpp b/src/libnnp/Settings.cpp index 063e6ef2e..d1f49908c 100644 --- a/src/libnnp/Settings.cpp +++ b/src/libnnp/Settings.cpp @@ -52,6 +52,8 @@ map> const createKnownKeywordsMap() m["conv_length" ] = ""; m["conv_energy" ] = ""; m["nnp_type" ] = ""; + m["committee_mode" ] = ""; + m["committee_data" ] = ""; // Training keywords. m["random_seed" ] = ""; diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index 9609a92cb..f4b2f96e9 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -500,6 +500,11 @@ void Structure::toPhysicalUnits(double meanEnergy, energyRef = energyRef / convEnergy + numAtoms * meanEnergy; energy = energy / convEnergy + numAtoms * meanEnergy; + for (auto& en : energyCom) + { + en = en / convEnergy + numAtoms * meanEnergy; + } + committeeDisagreement = committeeDisagreement / convEnergy; volume /= convLength * convLength * convLength; for (vector::iterator it = atoms.begin(); it != atoms.end(); ++it) @@ -884,3 +889,34 @@ vector Structure::info() const return v; } + +double Structure::averageEnergy() const +{ + double energySum = 0.0; + for (auto const& en : energyCom) energySum += en; + + return energySum / energyCom.size(); +} + +double Structure::calcDisagreement() const +{ + double energySum = 0.0; + for (auto const& en : energyCom) + { + energySum += (energy - en) * (energy - en); + } + + return sqrt(energySum / energyCom.size()); +} + +void Structure::addForceLocal( std::size_t const& alpha, + std::size_t const& c, + std::size_t const& atom, + std::size_t const& comSize, + double const& fLoc ) const +{ + std::size_t index = 3*(atom-1)*comSize + 3*c + alpha; + forceLoc[index] -= fLoc; + + return; +} \ No newline at end of file diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h index 67f27b7df..75d19ec3c 100644 --- a/src/libnnp/Structure.h +++ b/src/libnnp/Structure.h @@ -72,6 +72,8 @@ struct Structure std::size_t numElementsPresent; /// Number of PBC images necessary in each direction. int pbc[3]; + /// Committee energy disagreement + double committeeDisagreement; /// Potential energy determined by neural network. double energy; /// Reference potential energy. @@ -90,6 +92,10 @@ struct Structure Vec3D box[3]; /// Inverse simulation box vectors. Vec3D invbox[3]; + /// Same as #energy but for all committee members + std::vector energyCom; + /// Force vector for all committee members + mutable std::vector forceLoc; /// Number of atoms of each element in this structure. std::vector numAtomsPerElement; /// Vector of all atoms in this structure. @@ -328,6 +334,28 @@ struct Structure * @return Lines with structure information. */ std::vector info() const; + /** Calculate committee average energy. + * + * @return Return committee energy. + */ + double averageEnergy() const; + /** Calculate committee disagreement for energy. + * @return Return committee disagreement for energy. + */ + double calcDisagreement() const; + /** Add local force contribution to forceLoc vector. + * + * @param[in] alpha Coordinate index. + * @param[in] c Committee index. + * @param[in] atom Atom index. + * @param[in] comSize Committee size. + * @param[in] fLoc Force contributation added to forceLoc. + */ + void addForceLocal( std::size_t const& alpha, + std::size_t const& c, + std::size_t const& atom, + std::size_t const& comSize, + double const& fLoc ) const; }; } diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index 10272cbde..779b18e4e 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -84,7 +84,7 @@ void InterfaceLammps::initialize(char const* const& directory, collectExtrapolationWarnings, writeExtrapolationWarnings, stopOnExtrapolationWarnings); - setupNeuralNetworkWeights(dir + "weights.%03d.data"); + setupNeuralNetworkWeights(dir,"weights.%03d.data"); log << "\n"; log << "*** SETUP: LAMMPS INTERFACE *************" @@ -361,6 +361,19 @@ void InterfaceLammps::process() return; } +int InterfaceLammps::getComSize() const +{ + return committeeSize; +} + +int InterfaceLammps::reduceNumAtoms() const +{ + int globalNumAtoms{0}; + MPI_Allreduce(&structure.numAtoms, &globalNumAtoms, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD); + + return globalNumAtoms; +} + double InterfaceLammps::getMaxCutoffRadius() const { if (normalize) return maxCutoffRadius / convLength / cflength; @@ -372,6 +385,65 @@ double InterfaceLammps::getEnergy() const return structure.energy / cfenergy; } +double InterfaceLammps::getComDisEnergy(std::vector const& globalEnergyCom, + int const& globalNumAtoms, + double const& wricd, + std::size_t const& timestep) +{ + structure.energyCom = globalEnergyCom; + structure.numAtoms = globalNumAtoms; + structure.energy = structure.averageEnergy(); + structure.committeeDisagreement = structure.calcDisagreement(); + if (normalize) + { + structure.committeeDisagreement = structure.committeeDisagreement / convEnergy; + structure.energy = physicalEnergy(structure, false); + } + addEnergyOffset(structure, false); + structure.energy = getEnergy(); + structure.committeeDisagreement = structure.committeeDisagreement / cfenergy; + + if (structure.committeeDisagreement > wricd){ + writeEnergyCommittee(timestep); + } + + return structure.committeeDisagreement; +} + +double InterfaceLammps::getComDisForce(std::vector const& globalForceCom, + std::size_t const& comSize, + double const& wricd, + std::size_t const& timestep) +{ + double maxCommittee = 0.0; + Atom* ai = NULL; + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + ai = &(structure.atoms.at(i)); + int64_t atom = ai->tag; + ai->fCom.resize(comSize); + for (std::size_t c = 0; c < comSize; ++c) + { + for (std::size_t alpha = 0; alpha < 3; ++alpha){ + ai->fCom.at(c)[alpha] = globalForceCom[3*(atom-1)*comSize + 3*c + alpha]; + } + } + ai->f = ai->averageForce(); + ai->committeeDisagreement = ai->calcDisagreement(); + for (size_t j = 0; j < 3; ++j) + { + if (ai->committeeDisagreement[j] > wricd){ + writeStructure(timestep, i); + } + if (ai->committeeDisagreement[j] > maxCommittee){ + maxCommittee = ai->committeeDisagreement[j]; + } + } + } + + return maxCommittee; +} + double InterfaceLammps::getAtomicEnergy(int index) const { Atom const& a = structure.atoms.at(index); @@ -380,6 +452,29 @@ double InterfaceLammps::getAtomicEnergy(int index) const else return a.energy / cfenergy; } +std::vector InterfaceLammps::reduceEnergyCom() +{ + std::vector globalEnergyCom(committeeSize,0); + double* pLocalEnergyCom = &structure.energyCom[0]; + double* pGlobalEnergyCom = &globalEnergyCom[0]; + //MPI_Barrier(MPI_COMM_WORLD); + MPI_Reduce(pLocalEnergyCom, pGlobalEnergyCom, committeeSize, MPI_DOUBLE, MPI_SUM, 0, MPI_COMM_WORLD); + + return globalEnergyCom; +} + +std::vector InterfaceLammps::reduceForceCom(int const& globalNumAtoms) const +{ + int size = 3*committeeSize*globalNumAtoms; + std::vector globalForceCom(size,0); + double* pLocalForceCom = &structure.forceLoc[0]; + double* pGlobalForceCom = &globalForceCom[0]; + //MPI_Barrier(MPI_COMM_WORLD); + MPI_Allreduce(pLocalForceCom, pGlobalForceCom, size, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + + return globalForceCom; +} + void InterfaceLammps::getForces(double* const* const& atomF) const { double const cfforce = cflength / cfenergy; @@ -447,6 +542,92 @@ void InterfaceLammps::getForces(double* const* const& atomF) const return; } +void InterfaceLammps::getForcesCom(double* const* const& atomF, int const& globalNumAtoms) const +{ + double const cfforce = cflength / cfenergy; + double convForce = 1.0; + int size = 3*committeeSize*globalNumAtoms; + structure.forceLoc.assign(size,0.0); + if (normalize) + { + convForce = convLength / convEnergy; + } + + // Loop over all local atoms. Neural network and Symmetry function + // derivatives are saved in the dEdG arrays of atoms and dGdr arrays of + // atoms and their neighbors. These are now summed up to the force + // contributions of local and ghost atoms. + Atom const* a = NULL; + + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + // Set pointer to atom. + a = &(structure.atoms.at(i)); + +#ifndef N2P2_FULL_SFD_MEMORY + vector > const& tableFull + = elements.at(a->element).getSymmetryFunctionTable(); +#endif + // Loop over all neighbor atoms. Some are local, some are ghost atoms. + for (vector::const_iterator n = a->neighbors.begin(); + n != a->neighbors.end(); ++n) + { + // Temporarily save the neighbor index. Note: this is the index for + // the LAMMPS force array. + size_t const in = n->index; + size_t const tagIn = n->tag; + // Now loop over all symmetry functions and add force contributions + // (local + ghost atoms). +#ifndef N2P2_FULL_SFD_MEMORY + vector const& table = tableFull.at(n->element); + for (size_t s = 0; s < n->dGdr.size(); ++s) + { + double const* const dGdr = n->dGdr[s].r; + for (size_t c = 0; c < committeeSize; ++c) + { + double const dEdG = a->dEdGCom.at(c)[table.at(s)] * cfforce * convForce; +#else + for (size_t s = 0; s < a->numSymmetryFunctions; ++s) + { + double const* const dGdr = n->dGdr[s].r; + for (size_t c = 0; c < committeeSize; ++c) + { + double const dEdG = a->dEdGCom.at(c)[s] * cfforce * convForce; +#endif + atomF[in][0] -= dEdG * dGdr[0] / committeeSize; + atomF[in][1] -= dEdG * dGdr[1] / committeeSize; + atomF[in][2] -= dEdG * dGdr[2] / committeeSize; + structure.addForceLocal(0,c,tagIn,committeeSize,dEdG * dGdr[0]); + structure.addForceLocal(1,c,tagIn,committeeSize,dEdG * dGdr[1]); + structure.addForceLocal(2,c,tagIn,committeeSize,dEdG * dGdr[2]); + } + } + } + // Temporarily save the atom index. Note: this is the index for + // the LAMMPS force array. + size_t const ia = a->index; + size_t const tagIa = a->tag; + // Loop over all symmetry functions and add force contributions (local + // atoms). + for (size_t s = 0; s < a->numSymmetryFunctions; ++s) + { + double const* const dGdr = a->dGdr[s].r; + for (size_t c = 0; c < committeeSize; ++c) + { + double const dEdG = a->dEdGCom.at(c)[s] * cfforce * convForce; + atomF[ia][0] -= dEdG * dGdr[0] / committeeSize; + atomF[ia][1] -= dEdG * dGdr[1] / committeeSize; + atomF[ia][2] -= dEdG * dGdr[2] / committeeSize; + structure.addForceLocal(0,c,tagIa,committeeSize,dEdG * dGdr[0]); + structure.addForceLocal(1,c,tagIa,committeeSize,dEdG * dGdr[1]); + structure.addForceLocal(2,c,tagIa,committeeSize,dEdG * dGdr[2]); + } + } + } + + return; +} + long InterfaceLammps::getEWBufferSize() const { long bs = 0; @@ -586,3 +767,47 @@ void InterfaceLammps::clearExtrapolationWarnings() return; } + +void InterfaceLammps::writeEnergyCommittee(std::size_t const& timestep) const +{ + ofstream outfile; + outfile.open("committee-energy.txt", std::ios_base::app); + outfile << strpr("%i %16.12E\t%16.6E\t%16.6E\n", + timestep, + structure.energy, + structure.committeeDisagreement, + structure.committeeDisagreement/structure.numAtoms); + outfile.close(); + + return; +} + +void InterfaceLammps::writeStructure(std::size_t const& timestep, int64_t const& i) const +{ + Atom const* ai = &(structure.atoms.at(i)); + int tag = ai->tag; + ofstream input; + std::string file_name = "input" + std::to_string(timestep) + "-" + std::to_string(tag) + ".xyz"; + input.open(file_name.c_str()); + input << strpr("%i # index %i, comm. dis. %4.5f %4.5f %4.5f\n", + ai->numNeighbors+1, + tag, + ai->committeeDisagreement[0], + ai->committeeDisagreement[1], + ai->committeeDisagreement[2]); + input << strpr("%2s %16.8f %16.8f %16.8f \n", + elementMap[ai->element].c_str(), + 0.0, + 0.0, + 0.0); + for (vector::const_iterator n = ai->neighbors.begin(); + n != ai->neighbors.end(); ++n) + { + input << strpr("%2s %16.8f %16.8f %16.8f \n", + elementMap[n->element].c_str(), + n->dr[0]/cflength/convLength, + n->dr[1]/cflength/convLength, + n->dr[2]/cflength/convLength); + } + input.close(); +} \ No newline at end of file diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.h b/src/libnnpif/LAMMPS/InterfaceLammps.h index d896cedf0..4cff556c6 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.h +++ b/src/libnnpif/LAMMPS/InterfaceLammps.h @@ -103,11 +103,46 @@ class InterfaceLammps : public Mode * energy contributions. */ void process(); + /** Calculate forces and add to LAMMPS atomic force arrays. + * + * @param[in,out] atomF LAMMPS force array for local and ghost atoms. + */ + void getForces(double* const* const& atomF) const; + /** Calculate forces and add to LAMMPS atomic force arrays and local force array. + * + * @param[in,out] atomF LAMMPS force array for local and ghost atoms. + * @param[in] globalNumAtoms Global number of atoms. + */ + void getForcesCom(double* const* const& atomF, + int const& globalNumAtoms) const; + /** Return committee size. + * + * @return Return committee size. + */ + int getComSize() const; + /** Get global number of atoms. + * + * @return Return global number of atoms. + */ + int reduceNumAtoms() const; /** Return sum of local energy contributions. * * @return Sum of local energy contributions. */ double getEnergy() const; + /** Return global energy committee disagreement. + * + * @param[in] globalEnergyCom Reduced energy committee + * @param[in] globalNumAtoms Global number of atoms + * @param[in] wricd Threshold for writing + * @param[in] timestep Molecular dynamics timestep + * + * @return Return global committee energy disagreement. + */ + double getComDisEnergy(std::vector const& globalEnergyCom, + int const& globalNumAtoms, + double const& wricd, + std::size_t const& timestep); /** Return energy contribution of one atom. * * @param[in] index Atom index. @@ -117,11 +152,31 @@ class InterfaceLammps : public Mode * @attention These atomic contributions are not physical! */ double getAtomicEnergy(int index) const; - /** Calculate forces and add to LAMMPS atomic force arrays. + /** Return global force committee disagreement per atom. + * + * @param[in] globalForceCom Reduced force committee vector. + * @param[in] comSize Committee size + * @param[in] wricd Threshold for writing + * @param[in] timestep Molecular dynamics timestep * - * @param[in,out] atomF LAMMPS force array for local and ghost atoms. + * @return Return global force committee disagreement. */ - void getForces(double* const* const& atomF) const; + double getComDisForce(std::vector const& globalForceCom, + std::size_t const& comSize, + double const& wricd, + std::size_t const& timestep); + /** Reduce local committee energy contributions to global committee energy. + * + * @return Return global committee energy. + */ + std::vector reduceEnergyCom(); + /** Reduce local force contributions to global force vector. + * + * @param[in] globalNumAtoms Global number of atoms. + * + * @return Return global force vector. + */ + std::vector reduceForceCom(int const& globalNumAtoms) const; /** Check if this interface is correctly initialized. * * @return `True` if initialized, `False` otherwise. @@ -155,6 +210,17 @@ class InterfaceLammps : public Mode /** Clear extrapolation warnings storage. */ void clearExtrapolationWarnings(); + /** Write committee energies and committee disagreement to file. + * @param[in] timestep Lammps molecular dynamics timestep. + */ + void writeEnergyCommittee(std::size_t const& timestep) const; + /** Write atom with com. dis. higher than wricd and its neighbour atoms file in xyz format. + * + * @param[in] timestep Lammps molecular dynamics timestep. + * @param[in] i Local MPI index + * + */ + void writeStructure(std::size_t const& timestep, int64_t const& i) const; protected: /// Process rank. diff --git a/src/libnnptrain/Training.cpp b/src/libnnptrain/Training.cpp index 602454c2b..161ef64cf 100644 --- a/src/libnnptrain/Training.cpp +++ b/src/libnnptrain/Training.cpp @@ -268,7 +268,7 @@ void Training::initializeWeights() (stage == 2)) { log << "Reading old weights from files.\n"; - readNeuralNetworkWeights("charge", "weightse.%03zu.data"); + readNeuralNetworkWeights("charge", "", "weightse.%03zu.data"); } else randomizeNeuralNetworkWeights("charge"); } @@ -280,7 +280,7 @@ void Training::initializeWeights() if (settings.keywordExists("use_old_weights_short")) { log << "Reading old weights from files.\n"; - readNeuralNetworkWeights("short", "weights.%03zu.data"); + readNeuralNetworkWeights("short", "", "weights.%03zu.data"); } else randomizeNeuralNetworkWeights("short"); } @@ -290,7 +290,7 @@ void Training::initializeWeights() if (settings.keywordExists("use_old_weights_short")) { log << "Reading old weights from files.\n"; - readNeuralNetworkWeights("short", "weights.%03zu.data"); + readNeuralNetworkWeights("short", "", "weights.%03zu.data"); } else randomizeNeuralNetworkWeights("short"); }