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    49 repositories

    • RLVacDiffSim

      Public
      Reinforcement learning driven simulation of vacancy diffusion
      Python
      •2•4•0•1•Updated Jul 8, 2025Jul 8, 2025

    • ReactionGraphNeuralNetwork

      Public
      Graph Neural Network to predict the reaction related properties for reinforcement learning
      Python
      •
      MIT License
      •0•0•0•0•Updated Jul 6, 2025Jul 6, 2025

    • HiTPoly

      Public
      A platform for setting up high throughput polymer electrolyte MD simulations.
      Python
      •
      MIT License
      •1•3•0•0•Updated Jun 26, 2025Jun 26, 2025

    • PoTS

      Public
      This repository provides scripts to generate vibrational displacement modes for DIMER transition state (TS) searches in crystalline structures.
      zeolitescatalysisdimertransitionstate
      Python
      •
      MIT License
      •0•2•0•0•Updated Jun 23, 2025Jun 23, 2025

    • NeuralForceField

      Public
      Neural Network Force Field based on PyTorch
      Jupyter Notebook
      •
      MIT License
      •58•276•4•0•Updated Jun 4, 2025Jun 4, 2025

    • zeobind

      Public
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated May 19, 2025May 19, 2025

    • Uncertainty_eABF-GaMD

      Public
      Updated and maintained branch of Aik Rui's uncertainty GaMD-eABF repository
      Python
      •2•2•0•1•Updated May 1, 2025May 1, 2025

    • mepin

      Public
      Transferable learning of reaction pathways
      Python
      •
      MIT License
      •0•5•0•0•Updated May 1, 2025May 1, 2025

    • surface-sampling

      Public
      MCMC-based algorithm for sampling surface reconstructions
      Jupyter Notebook
      •
      MIT License
      •6•35•0•0•Updated Apr 13, 2025Apr 13, 2025

    • matex

      Public
      Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules".
      Python
      •
      MIT License
      •0•20•0•0•Updated Mar 12, 2025Mar 12, 2025

    • VOID

      Public
      Library to dock molecules in crystal structures, including nanoporous materials
      Python
      •
      MIT License
      •9•9•2•0•Updated Mar 10, 2025Mar 10, 2025

    • liflow

      Public
      Flow matching for accelerated simulation of atomic transport
      Python
      •
      MIT License
      •0•12•0•0•Updated Feb 18, 2025Feb 18, 2025

    • AutoBADDIE

      Public
      Autonomously train class 1 and class 2 interatomic potentials for MD using gas-phase DFT training data
      Python
      •
      MIT License
      •0•5•0•0•Updated Feb 5, 2025Feb 5, 2025

    • symmetry-mcts

      Public
      Code accompanying our paper "Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search"
      Jupyter Notebook
      •1•1•0•0•Updated Dec 10, 2024Dec 10, 2024

    • ZeoliteSynMetrics

      Public
      Repository for recreating plots and analysis for SISSO-developed metrics to predict zeolite synthesis outcomes
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Dec 4, 2024Dec 4, 2024

    • alchemical-mlip

      Public
      Alchemical machine learning interatomic potentials
      Jupyter Notebook
      •
      MIT License
      •7•29•2•0•Updated Nov 8, 2024Nov 8, 2024

    • PerovskiteOrderingGCNNs

      Public
      Repo for our paper "Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks"
      Jupyter Notebook
      •
      MIT License
      •4•6•0•0•Updated Sep 24, 2024Sep 24, 2024

    • geodesic-interpolation-cv

      Public
      Geodesic interpolation for collective variables
      Jupyter Notebook
      •
      MIT License
      •0•8•0•0•Updated Aug 16, 2024Aug 16, 2024

    • SingleAtom-LocalEnv

      Public
      Active learning accelerated exploration of the single atom local environments in multimetallic systems for oxygen electrocatalysis
      Python
      •0•7•0•0•Updated Aug 9, 2024Aug 9, 2024

    • Chem-prop-pred

      Public
      Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.
      Python
      •
      MIT License
      •8•21•3•0•Updated Jul 29, 2024Jul 29, 2024

    • Perovskite-Ordering-Descriptors

      Public
      Repo for our paper "Data-Driven Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides"
      Jupyter Notebook
      •
      MIT License
      •2•5•0•0•Updated Apr 30, 2024Apr 30, 2024

    • Segal

      Public
      Jupyter Notebook
      •
      MIT License
      •2•8•0•0•Updated Mar 16, 2024Mar 16, 2024

    • GenZProt

      Public
      Python
      •4•27•2•0•Updated Mar 3, 2024Mar 3, 2024

    • PatentChem

      Public
      Downloads USPTO patents and finds molecules related to keyword queries
      chemistrycheminformaticsusptopatent-searchpatent-data
      Python
      •
      MIT License
      •5•64•1•0•Updated Dec 8, 2023Dec 8, 2023

    • atom_by_atom

      Public
      Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning
      Python
      •2•10•0•0•Updated Oct 19, 2023Oct 19, 2023

    • PerovskiteOrderingGCNNs_cgcnn

      Public
      Supplementary repo for our paper "Learning Orderings in Crystalline Materials with Symmetry-Aware Graph Neural Networks"
      Python
      •
      MIT License
      •336•3•0•0•Updated Oct 18, 2023Oct 18, 2023

    • ChemArr

      Public
      Chemprop model incorporating the Arrhenius equation at the output to add physics to predictions
      Python
      •
      MIT License
      •4•8•0•0•Updated Aug 15, 2023Aug 15, 2023

    • PerovskiteOrderingGCNNs_alignn

      Public
      Atomistic Line Graph Neural Network
      Python
      •
      Other
      •98•0•0•0•Updated Jul 10, 2023Jul 10, 2023

    • UQ_singleNN

      Public
      Code for performing adversarial attacks on atomistic systems using NN potentials
      Python
      •
      MIT License
      •10•5•0•0•Updated Jun 12, 2023Jun 12, 2023

    • per-site_cgcnn

      Public
      Crystal graph convolutional neural networks for predicting material properties.
      Python
      •
      MIT License
      •336•1•0•0•Updated Jun 5, 2023Jun 5, 2023