Repositories list

• allegro-pol

  Public

  mir-group/allegro-pol’s past year of commit activity
  Python

  •

  MIT License

  •2•31•4•0•Updated Mar 5, 2026Mar 5, 2026

• allegro

  Public

  mir-group/allegro’s past year of commit activity
  Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

  machine-learningdeep-learningmolecular-dynamics+ 7

  machine-learningdeep-learningmolecular-dynamicspytorchcomputational-chemistrydrug-discoverymaterials-scienceatomistic-simulationsforce-fieldsinteratomic-potentials

  Python

  •

  MIT License

  •73•466•1•0•Updated Mar 4, 2026Mar 4, 2026

• nequip

  Public

  mir-group/nequip’s past year of commit activity
  NequIP is a code for building E(3)-equivariant interatomic potentials

  machine-learningdeep-learningmolecular-dynamics+ 7

  machine-learningdeep-learningmolecular-dynamicspytorchcomputational-chemistrydrug-discoverymaterials-scienceatomistic-simulationsforce-fieldsinteratomic-potentials

  Python

  •

  MIT License

  •201•874•3•0•Updated Mar 4, 2026Mar 4, 2026

• nequip-nac

  Public

  mir-group/nequip-nac’s past year of commit activity
  Python

  •

  MIT License

  •0•0•0•0•Updated Mar 2, 2026Mar 2, 2026

• nequip-benchmark-run

  Public

  mir-group/nequip-benchmark-run’s past year of commit activity
  Resources for running NequIP foundation models with LAMMPS on Perlmutter

  Shell

  •1•0•0•1•Updated Feb 20, 2026Feb 20, 2026

• flare

  Public

  mir-group/flare’s past year of commit activity
  An open-source Python package for creating fast and accurate interatomic potentials.

  kokkos

  kokkos

  Python

  •

  MIT License

  •78•346•32•3•Updated Feb 6, 2026Feb 6, 2026

• nequip-gh-actions

  Public

  mir-group/nequip-gh-actions’s past year of commit activity
  0•0•0•0•Updated Jan 30, 2026Jan 30, 2026

• FLARE-Tutorials

  Public

  mir-group/FLARE-Tutorials’s past year of commit activity
  Jupyter Notebook

  •3•0•0•0•Updated Jan 30, 2026Jan 30, 2026

• nequip-extension-template

  Public template

  mir-group/nequip-extension-template’s past year of commit activity
  This repo serves as a minimal template for `nequip` extension packages.

  Python

  •0•5•0•0•Updated Jan 13, 2026Jan 13, 2026

• nequip-infra-paper-scripts

  Public

  mir-group/nequip-infra-paper-scripts’s past year of commit activity
  Python

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

• 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•18•0•3•Updated Dec 14, 2025Dec 14, 2025

• nequip-tutorial

  Public
  Jupyter Notebook

  •

  MIT License

  •2•2•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-dynamics+ 3

  machine-learninggpumolecular-dynamicspytorchlammpskokkos

  C++

  •

  MIT License

  •11•61•9•0•Updated Sep 19, 2025Sep 19, 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…

  2•16•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

• 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

• pytorch_runstats

  Public
  Running/online statistics for PyTorch

  machine-learningmetricspytorch

  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

• 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