Repositories list

• AIMSim

  Public
  A Python toolbox to work with molecular similarity

  machine-learningclustering

  Python

  •

  MIT License

  •4•32•3•0•Updated Aug 13, 2024Aug 13, 2024

• nextorch

  Public
  Experimental design and Bayesian optimization library in Python/PyTorch

  pytorchbayesian-optimizationdesign-of-experiments+ 1experimental-design

  Python

  •

  MIT License

  •11•50•4•1•Updated Aug 5, 2024Aug 5, 2024

• renview

  Public
  The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifying dominant reaction pathways and mechanism reduction.

  Python

  •

  GNU Lesser General Public License v3.0

  •11•22•11•2•Updated Jul 23, 2024Jul 23, 2024

• Similarity-based-ML

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Jul 10, 2024Jul 10, 2024

• pMuTT

  Public
  Python Multiscale Thermochemistry Toolbox (pMuTT)

  nasathermochemistrythermdat+ 1dft-to-thermdat

  Python

  •24•41•27•0•Updated Apr 21, 2024Apr 21, 2024

• vlab_workshop_2023

  Public
  Virtual Kinetics Lab: On-line Workshop 2023

  Jupyter Notebook

  •

  MIT License

  •5•9•0•0•Updated Feb 2, 2024Feb 2, 2024

• openmkm

  Public
  Opensource software to model heterogeneous catalytic reactions. Based on Cantera

  Python

  •

  MIT License

  •12•14•14•0•Updated Jan 18, 2024Jan 18, 2024

• ckineticsdb-documentation

  Public
  CKineticsDB documentation to download, install, and use CKineticsDB software and data locally

  Other

  •1•0•0•0•Updated Dec 10, 2023Dec 10, 2023

• PythonGroupAdditivity

  Public
  First-Principles Semi-Empirical (FPSE) Group Additivity (GA) method for estimating thermodynamic properties of molecules

  Python

  •

  MIT License

  •8•9•2•0•Updated Dec 7, 2023Dec 7, 2023

• petBOA

  Public
  Parameter Estimation with Bayesian Optimization

  Python

  •

  MIT License

  •1•1•0•0•Updated Oct 31, 2023Oct 31, 2023

• ACS-Workshop-Aug-2023

  Public
  VLab workshop material for the ACS (CATL) Workshop Aug 16 2023

  Jupyter Notebook

  •

  MIT License

  •1•0•0•0•Updated Aug 23, 2023Aug 23, 2023

• openMKM-SI-examples

  Public
  openMKM - Examples pertaining to the Journal Manuscript.

  Component Pascal

  •1•0•0•0•Updated May 22, 2023May 22, 2023

• DescriptorMap

  Public
  Automatic descriptor selection and volcano curve generation

  kinetic-modelingvolcano-plot

  Python

  •

  MIT License

  •2•3•10•0•Updated May 9, 2023May 9, 2023

• NH3-Dynamic-MKM

  Public
  NH3 Dynamic MKM based on Ru Crystal Strain

  MATLAB

  •

  MIT License

  •0•0•0•0•Updated May 1, 2023May 1, 2023

• LigninGraphs

  Public
  Lignin Structure Determination with Multiscale Graph Modeling

  chemistrycomputational-chemistry

  Python

  •

  MIT License

  •6•1•1•2•Updated Feb 19, 2023Feb 19, 2023

• Zacros-Wrapper

  Public
  Python

  •

  Other

  •0•5•0•1•Updated Feb 3, 2023Feb 3, 2023

• ORR-Optimization

  Public
  Catalyst structure optimization for the oxygen reduction reaction

  Python

  •

  MIT License

  •0•2•1•13•Updated Dec 8, 2022Dec 8, 2022

• Multiscale-KMC

  Public
  Kinetic Monte Carlo with multiple time scales and sensitivity analysis

  kinetic-monte-carlo

  C++

  •

  Other

  •8•20•0•0•Updated Oct 29, 2022Oct 29, 2022

• cantera

  Public
  Chemical kinetics, thermodynamics, and transport tool suite

  C++

  •

  Other

  •348•0•0•0•Updated Oct 24, 2022Oct 24, 2022

• Python-software-engineering

  Public
  Repository for participants of the "Python software engineering" training

  Jupyter Notebook

  •

  Creative Commons Attribution 4.0 International

  •21•0•0•0•Updated Jun 15, 2022Jun 15, 2022

• AdsorptionConfiguration_MS2021

  Public
  Python

  •

  MIT License

  •0•3•0•0•Updated Mar 10, 2022Mar 10, 2022

• Pdn-CO-Stability

  Public
  Dataset, machine learning models and Monte Carlo simulations in Python for subnanometer CO-adsorbed Pd clusters supported on Ceria

  machine-learningatomic-designcatalyst+ 2optimization-algorithmsatomic-simulations

  Python

  •

  MIT License

  •0•1•0•0•Updated Dec 15, 2021Dec 15, 2021

• lcnn

  Public
  Lattice Convolutional Neural Network (LCNN)

  Python

  •

  MIT License

  •1•11•1•0•Updated Sep 15, 2021Sep 15, 2021

• Pdn-CO-Dynamics

  Public
  Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.

  kinetic-monte-carlomolecular-simulationcatalysis+ 1atomic-simulations

  Python

  •

  MIT License

  •1•6•0•0•Updated Sep 6, 2021Sep 6, 2021

• prest

  Public
  C++

  •1•3•0•0•Updated Jun 21, 2021Jun 21, 2021

• ckbit

  Public
  Chemical Kinetic Bayesian Inference Toolbox

  Python

  •

  MIT License

  •3•5•0•0•Updated May 10, 2021May 10, 2021

• Pdn-Cluster-Structure-Optimization

  Public
  Dataset, statistical learning-based energy model and structure optimization algorithms in Python for subnanometer Pd clusters supported on Ceria

  genetic-algorithmstatistical-learningatomic-design+ 2catalystoptimization-algorithms

  POV-Ray SDL

  •

  MIT License

  •1•8•0•0•Updated Mar 30, 2021Mar 30, 2021

• GraphLearning

  Public
  Python

  •

  MIT License

  •0•3•0•0•Updated Feb 9, 2021Feb 9, 2021

• Regularized-Machine-Learning-on-Molecular-Graph-Model-Explains-Systematic-Error-in-DFT-Enthalpies

  Public
  Python

  •0•2•0•0•Updated Dec 4, 2020Dec 4, 2020

• pQUAD

  Public
  Python-based Quantification under Uncerainty with Analysis through Deconvolution (pQUAD)

  Python

  •

  MIT License

  •0•0•0•0•Updated Nov 29, 2020Nov 29, 2020