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    33 repositories

    • nequip

      Public
      NequIP is a code for building E(3)-equivariant interatomic potentials
      machine-learningdeep-learningmolecular-dynamicspytorchcomputational-chemistrydrug-discoverymaterials-scienceatomistic-simulationsforce-fieldsinteratomic-potentials
      Python
      •
      MIT License
      •197•847•5•2•Updated Jan 10, 2026Jan 10, 2026

    • nequip-infra-paper-scripts

      Public
      Python
      •0•1•0•0•Updated Jan 9, 2026Jan 9, 2026

    • allegro

      Public
      Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
      machine-learningdeep-learningmolecular-dynamicspytorchcomputational-chemistrydrug-discoverymaterials-scienceatomistic-simulationsforce-fieldsinteratomic-potentials
      Python
      •
      MIT License
      •72•453•1•0•Updated Dec 23, 2025Dec 23, 2025

    • orchard

      Public
      Fireworks-based workflow management for using and benchmarking ML/CIDER XC functionals.
      Python
      •
      GNU General Public License v3.0
      •2•1•0•3•Updated Dec 14, 2025Dec 14, 2025

    • CiderPress

      Public
      A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
      Python
      •
      GNU General Public License v3.0
      •3•17•0•3•Updated Dec 14, 2025Dec 14, 2025

    • nequip-tutorial

      Public
      Jupyter Notebook
      •
      MIT License
      •2•1•0•0•Updated Dec 2, 2025Dec 2, 2025

    • labutil

      Public
      Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling
      Python
      •
      MIT License
      •12•0•0•0•Updated Oct 7, 2025Oct 7, 2025

    • pair_nequip_allegro

      Public
      LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
      machine-learninggpumolecular-dynamicspytorchlammpskokkos
      C++
      •
      MIT License
      •11•59•6•0•Updated Sep 19, 2025Sep 19, 2025

    • flare

      Public
      An open-source Python package for creating fast and accurate interatomic potentials.
      kokkos
      Python
      •
      MIT License
      •78•340•32•2•Updated Sep 8, 2025Sep 8, 2025

    • nequip-extension-template

      Public template
      This repo serves as a minimal template for `nequip` extension packages.
      Python
      •0•5•0•0•Updated Aug 29, 2025Aug 29, 2025

    • allegro-pol

      Public
      Python
      •
      MIT License
      •2•29•5•0•Updated Jul 8, 2025Jul 8, 2025

    • nequip-input-files

      Public
      Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. arXiv preprint arXiv:2101.03164.
      2•15•1•0•Updated Jul 3, 2025Jul 3, 2025

    • EPA

      Public
      Electron-phonon averaged approximation
      Roff
      •7•11•2•0•Updated Jun 30, 2025Jun 30, 2025

    • BRAVE

      Public
      Bloch Representation Analysis and Visualization Environment
      Python
      •
      MIT License
      •2•8•1•0•Updated Jun 30, 2025Jun 30, 2025

    • nequip-gh-actions

      Public
      0•0•0•0•Updated Jun 13, 2025Jun 13, 2025

    • pair_nequip

      Public
      Deprecated - see `pair_nequip_allegro`
      C++
      •
      MIT License
      •14•44•13•0•Updated Apr 25, 2025Apr 25, 2025

    • e3nn

      Public
      A modular framework for neural networks with Euclidean symmetry
      Python
      •
      Other
      •176•1•0•0•Updated Dec 7, 2024Dec 7, 2024

    • CiderPressLite

      Public
      "alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW
      Python
      •
      GNU General Public License v3.0
      •3•6•0•0•Updated Aug 15, 2024Aug 15, 2024

    • CiderPress2022

      Public
      Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
      Python
      •
      MIT License
      •5•9•1•0•Updated Mar 5, 2024Mar 5, 2024

    • nequip-example-extension

      Public
      Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.
      Python
      •
      MIT License
      •1•5•0•0•Updated Oct 27, 2023Oct 27, 2023

    • pytorch_runstats

      Public
      Running/online statistics for PyTorch
      machine-learningmetricspytorch
      Python
      •1•2•1•1•Updated Mar 20, 2023Mar 20, 2023

    • nequip_mrs_tutorial

      Public
      1•0•0•0•Updated Jan 31, 2023Jan 31, 2023

    • FLARE-Tutorials

      Public
      2•0•0•0•Updated Aug 17, 2022Aug 17, 2022

    • NDSimulator

      Public
      An open-source python code for simple N-dimensional molecular dynamics and enhanced samplings
      Python
      •
      MIT License
      •2•1•0•0•Updated May 28, 2022May 28, 2022

    • surface-restructuring

      Public
      Automated surface restructuring event characterization
      Jupyter Notebook
      •1•3•0•0•Updated Apr 12, 2022Apr 12, 2022

    • PyfileUtils

      Public
      Python
      •0•0•0•0•Updated Mar 28, 2022Mar 28, 2022

    • MLmtCV-PLUMED-Plugin

      Public
      C++
      •
      MIT License
      •0•2•0•0•Updated Mar 11, 2022Mar 11, 2022

    • MLmtCV

      Public
      Python
      •
      MIT License
      •0•0•1•0•Updated Mar 11, 2022Mar 11, 2022

    • flare_pp

      Public
      A many-body extension of the FLARE code.
      C++
      •
      MIT License
      •7•38•9•3•Updated Feb 27, 2022Feb 27, 2022

    • distmatrix

      Public
      Simple C++ library for distributed matrices
      linear-algebrampiscalapackdistributedmpi-rma
      C++
      •0•5•0•0•Updated Nov 6, 2021Nov 6, 2021