FieldSchNet - Deep neural network for molecules in external fields

FieldSchNet provides a deep neural network for modeling the interaction of molecules and external environments as described in [1]. The package builds on the SchNetPack infrastructure [2] and provides functionality for training and deploying FieldSchNet models for simulating molecular spectra and reactions in the presence of fields, continuum solvents, as well as in a QM/MM setup.

Requirements:

• python 3
• torch>=0.4.1
• numpy
• ASE
• Hydra
• schnetpack>=0.3.0
• PyTorch (>=0.4.1)
• Optional: tensorboardX

Note: We recommend using a GPU for training the neural networks.

Installation

Clone the repository:

git clone [email protected]:atomistic-machine-learning/field_schnet.git
cd field_schnet

Install requirements:

pip install -r requirements.txt

Install FieldSchNet:

pip install .

Example

Here, we show how to train a basic FieldSchNet model for predicting energies, forces, dipole moments and polarizability tensors using the ethanol molecule as an example. In addition, we demonstrate how a trained model can be used in molecular dynamics simulations to compute infrared and Raman spectra.

All FieldSchNet scripts used in the example are inserted into your PATH during installation.

Training the model

A reference dataset ethanol_vacuum.db in ASE db format (see [1] for details on the data) can be found in the example directory.

A FieldSchNet model can be trained on this dataset via

field_schnet_run.py data_path=<PATH/TO/>ethanol_vacuum.db basename=<modeldir> cuda=true

where data_path should point to the reference data set. basename indicates the model directory and the cuda=true flag activates GPU training. The training progress will be logged in <modeldir>/log, either as CSV (default) or as TensorBoard event files. A training run using default settings should take approximately five hours on a notebook GPU with 2 GB VRAM.

To evaluate the trained model with the best validation error, call

field_schnet_run.py data_path=<PATH/TO/>ethanol_vacuum.db basename=<modeldir> cuda=true mode=eval

which will run on the test set and write a result file evaluation.txt into the model directory. The best model is stored in the file best_model in the same directory.

Performing molecular dynamics and computing spectra

Once a model has been trained for ethanol, it can be used to simulate various molecular spectra (a pre-trained example model can be found under example/ethanol_vacuum.model).

MD

We run a molecular dynamics (MD) simulation using the md module of SchNetPack (more details can be found in the SchNetPack MD tutorial).

A basic input file template md_input.yaml for using FieldSchNet in conjunction with SchNetPack MD is provided in the example directory. To run a simulation, a few adaptations to this file are necessary:

• The model_file entry in the calculator block must be changed to a valid path to a trained model (e.g. <modeldir>/best_model or example/ethanol_vacuum.model)
• A path to a xyz-file containing an initial ethanol structure must be set in molecule_file (system block). The example directory contains a suitable ethanol structure (ethanol_initial.xyz)
• The simulation_dir placeholder should be changed to a reasonable name for the experiment.

The simulation is started with spk_md.py md_input.yaml It will generate the directory specified in simulation_dir and store the results of the simulation there. MD related data (such as forces, properties and velocities) are stored in an hdf5 file (<simulation_dir>/simulation.hdf5).

In general, data can be extracted using the HDF5Loader utility of SchNetPack (schnetpack.md.utils.hdf5_data). For comvenience, we provide the script field_schnet_extract_hdf5.py which can be used to convert the sampled structures to XYZ-format

field_schnet_extract_hdf5.py <simulation_dir>/simulation.hdf5 <xyz_directory>

This will generate a trajectory in XYZ-format in the <xyz_directory>.

Spectra

Once a simulation has been performed, molecular spectra can be computed from a simulation.hdf5 file with the field_schnet_spectra_hdf5.py script.

To compute, store and plot spectra based on the above MD run, execute:

field_schnet_spectra_hdf5.py <simulation_dir>/simulation.hdf5 <spectrum.npz> --spectra ir raman --plot --skip_initial 10000

This will generate infrared and polarized and depolarized Raman spectra and plot them to the screen (--plot). The spectrum data will also be stored to the <spectrum.npz> file. --skip_initial 10000 indicates, that the first 10000 steps (5 ps) of the trajectory should be seen as equilibration period and be skipped.

Please refer to field_schnet_spectra_hdf5.py --help for more details.

Changing FieldSchNet settings

FieldSchNet uses hydra for managing experiment configs. The default settings produce a relatively small FieldSchNet model for demonstration purposes. These settings can be modified via standard hydra syntax using the configurations defined in src/scripts/configs. The currently used config can also be printed via

field_schnet_run.py --cfg job

and optionally be stored to a file and modified. Such a configuration file can then be used in an experiment with the command

field_schnet_run.py load_config=<PATH/TO/CONFIG>

which will override all changed default settings.

Specifying properties

The properties fit by FieldSchNet are controlled via the tradeoff block. Properties can be added and removed by changing the entries. Different pre-defined settings are available and can be changed by adding tradeoffs=<setting> to the command line. E.g. changing the training command to

field_schnet_run.py data_path=<PATH/TO/>ethanol_vacuum.db basename=<modeldir> cuda=true tradeoffs=electromagnetic

will also include NMR shielding tensors during model training.

QM/MM with FieldSchNet

In order to use FieldSchNet in QM/MM simulations, a model first needs to be trained on reference data containing either external charge positions and magnitudes or the corresponding external field acting on each atom. QM/MM training is initialized via

field_schnet_run.py data_path=<PATH/TO/>ethanol_qmmm.db basename=<modeldir> cuda=true model.field_mode=qmmm

The FieldSchNet package provides two scripts qmmm_client.py and qmmm_server.py (src/scripts/qmmm) to perform QM/MM simulations with the NAMD QM/MM interface (http://www.ks.uiuc.edu/Research/qmmm/).

To use a FieldSchNet model, the QM/MM specification in the NAMD configuration file must be updated to include:

QMPointChargeScheme none
QMBondScheme    "cs"
qmSoftware      "custom"
qmExecPath      "<PATH/TO/>qmmm_client.py" --port <port_number>

where <port_number> specifies the port used in the socket interface.

To start the simulation, first QM/MM server is initialized which will perform the QM/MM computations:

python <PATH/TO/>qmmm_server.py <port_number> <max_connections>

<port_number> is the same as used above and <max_connections> is the maximum number of calculations accepted by the server (should be the same as the number of steps in the QM/MM simulation). Use of the GPU can be toggled via --cuda.

Given all other prerequisites have been satisfied, QM/MM can then be performed by running NAMD with the modified config file:

namd2 <namd_config>.conf

A sample setup for QM/MM with ethanol and a FieldSchNet model is provided in examples/qmmm_ethanol (without pretrained model). Sample reference data for training ethanol QM/MM models is provided in the ethanol_qmmm.db database as a tar archive (examples directory, see [1] for details on how the data was generated).

References

• [1] M. Gastegger, K.T. Schütt, K.-R. Müller. Machine learning of solvent effects on molecular spectra and reactions (2020) https://arxiv.org/abs/2010.14942

• [2] K.T. Schütt, P. Kessel, M. Gastegger, K. Nicoli, A. Tkatchenko, K.-R. Müller. SchNetPack: A Deep Learning Toolbox For Atomistic Systems. J. Chem. Theory Comput, 15(1), 448–455 (2018) 10.1021/acs.jctc.8b00908 arXiv:1809.01072