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    39 repositories

    • NeuralForceField

      Public
      Neural Network Force Field based on PyTorch
      Jupyter Notebook
      •
      MIT License
      •50•238•2•0•Updated Nov 10, 2024Nov 10, 2024

    • VOID

      Public
      Library to dock molecules in crystal structures, including nanoporous materials
      Python
      •
      MIT License
      •9•8•2•1•Updated Nov 8, 2024Nov 8, 2024

    • alchemical-mlip

      Public
      Alchemical machine learning interatomic potentials
      Jupyter Notebook
      •
      MIT License
      •2•12•2•0•Updated Nov 8, 2024Nov 8, 2024

    • zeobind

      Public
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Oct 25, 2024Oct 25, 2024

    • PerovskiteOrderingGCNNs

      Public
      Repo for our paper "Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks"
      Jupyter Notebook
      •
      MIT License
      •2•6•0•0•Updated Sep 24, 2024Sep 24, 2024

    • surface-sampling

      Public
      MCMC-based algorithm for sampling surface reconstructions
      Jupyter Notebook
      •
      MIT License
      •4•20•1•0•Updated Sep 9, 2024Sep 9, 2024

    • AutoBADDIE

      Public
      Autonomously train class 1 and class 2 interatomic potentials for MD using gas-phase DFT training data
      Python
      •
      MIT License
      •0•4•0•0•Updated Sep 4, 2024Sep 4, 2024

    • geodesic-interpolation-cv

      Public
      Geodesic interpolation for collective variables
      Jupyter Notebook
      •
      MIT License
      •0•3•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•3•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
      •7•16•2•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
      •3•26•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
      •4•45•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
      •0•9•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
      •313•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
      •2•6•0•0•Updated Aug 15, 2023Aug 15, 2023

    • PerovskiteOrderingGCNNs_alignn

      Public
      Atomistic Line Graph Neural Network
      Python
      •
      Other
      •83•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
      •9•3•0•0•Updated Jun 12, 2023Jun 12, 2023

    • per-site_cgcnn

      Public
      Crystal graph convolutional neural networks for predicting material properties.
      Python
      •
      MIT License
      •313•1•0•0•Updated Jun 5, 2023Jun 5, 2023

    • per-site_painn

      Public
      Fork of PaiNN for PerovskiteOrderingGCNNs
      Python
      •
      MIT License
      •50•1•0•0•Updated Jun 5, 2023Jun 5, 2023

    • uvvisml

      Public
      Predict optical properties of molecules with machine learning.
      cheminformaticsspectroscopyuvvis-spectroscopymolecular-property-predictionmachine-learningdeep-learning
      Jupyter Notebook
      •
      MIT License
      •8•23•0•1•Updated May 26, 2023May 26, 2023

    • PerovskiteOrderingGCNNs_painn

      Public
      Supplementary repo for our paper "Learning Orderings in Crystalline Materials with Symmetry-Aware Graph Neural Networks"
      Jupyter Notebook
      •
      MIT License
      •50•0•0•0•Updated May 11, 2023May 11, 2023

    • azo_barriers

      Public
      Repository for computing the thermal barriers of azobenzene derivatives
      Python
      •
      MIT License
      •1•5•0•0•Updated Mar 7, 2023Mar 7, 2023

    • GLAMOUR

      Public
      Graph Learning over Macromolecule Representations
      Jupyter Notebook
      •7•21•0•0•Updated Dec 31, 2022Dec 31, 2022

    • peptimizer

      Public
      Peptide optimization with Machine Learning
      Jupyter Notebook
      •24•69•0•0•Updated Dec 9, 2022Dec 9, 2022

    • Atomistic-Adversarial-Attacks

      Public
      Code for performing adversarial attacks on atomistic systems using NN potentials
      Python
      •
      MIT License
      •9•32•0•0•Updated Oct 3, 2022Oct 3, 2022

    • Tutorial_ActivationFreeEnergy

      Public
      Tutorial accompanying: Dietschreit, J. C. B. et al., J. Chem. Phys, 2022, "From Free-Energy Profiles to Activation Free Energies"
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated Aug 19, 2022Aug 19, 2022

    • geom

      Public
      GEOM: Energy-annotated molecular conformations
      Jupyter Notebook
      •27•203•2•0•Updated Apr 24, 2022Apr 24, 2022

    • PerovskiteOrderingGCNNs_e3nn

      Public
      Supplementary repo for our paper "Learning Orderings in Crystalline Materials with Symmetry-Aware Graph Neural Networks"
      Jupyter Notebook
      •
      MIT License
      •6•0•0•0•Updated Apr 23, 2022Apr 23, 2022