Repositories list

• MolGarden

  Public
  A simple interactive 3D molecule viewer and builder.

  HTML

  •

  MIT License

  •00 forks•55 stars•00 issues•00 pull requests•Updated Apr 23, 2026Apr 23, 2026

• molmetrics

  Public
  Metrics for assessing 3D molecular structures.

  Python

  •

  MIT License

  •11 fork•1111 stars•11 issue•00 pull requests•Updated Apr 21, 2026Apr 21, 2026

• symm4ml-colabs

  Public
  Colab companion notebooks for 6.7970/8.750 Symmetry and its Application to Machine Learning

  Jupyter Notebook

  •00 forks•22 stars•00 issues•00 pull requests•Updated Apr 21, 2026Apr 21, 2026

• equiformer_v3

  Public
  EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers

  machine-learningdeep-learningmolecular-dynamics+ 13

  machine-learningdeep-learningmolecular-dynamicspytorchdrug-discoveryforce-fieldmaterials-sciencegeometric-deep-learninge3nnmachine-learning-interatomic-potential+ 6

  Python

  •

  MIT License

  •66 forks•7575 stars•33 issues•11 pull request•Updated Apr 17, 2026Apr 17, 2026

• atomicarchitects.github.io

  Public
  SCSS

  •88 forks•22 stars•00 issues•11 pull request•Updated Apr 13, 2026Apr 13, 2026

• tensor-spherical-harmonics

  Public
  Fully-Differentiable Tensor Spherical Harmonics in JAX

  physicsspherical-harmonicsequivariance+ 1

  physicsspherical-harmonicsequivariancee3nn

  Jupyter Notebook

  •

  MIT License

  •11 fork•1919 stars•00 issues•00 pull requests•Updated Apr 11, 2026Apr 11, 2026

• equiformer_v2

  Public
  [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

  machine-learningdeep-learningmolecular-dynamics+ 15

  machine-learningdeep-learningmolecular-dynamicspytorchcomputational-chemistrycomputational-physicsdrug-discoverymaterials-scienceforce-fieldsgeometric-deep-learning+ 8

  Python

  •

  MIT License

  •4747 forks•339339 stars•1818 issues•11 pull request•Updated Apr 10, 2026Apr 10, 2026

• nequix

  Public
  [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)

  machine-learningmaterials-scienceinteratomic-potentials

  machine-learningmaterials-scienceinteratomic-potentials

  Python

  •

  MIT License

  •1414 forks•7575 stars•11 issue•11 pull request•Updated Apr 5, 2026Apr 5, 2026

• datasets

  Public
  An easy (and fast) API for popular 3D molecular datasets!

  quantum-chemistrymolecular-modeling

  quantum-chemistrymolecular-modeling

  Python

  •

  MIT License

  •55 forks•4848 stars•00 issues•00 pull requests•Updated Mar 24, 2026Mar 24, 2026

• turbulence-implicit-augmentation

  Public
  Implicit Augmentation from Distributional Symmetry in Turbulence Super-Resolution

  Python

  •00 forks•22 stars•00 issues•00 pull requests•Updated Jan 22, 2026Jan 22, 2026

• OMolExplorer

  Public
  An interactive 3D explorer for OMol25.

  Python

  •00 forks•77 stars•00 issues•00 pull requests•Updated Nov 12, 2025Nov 12, 2025

• pyspectra

  Public
  Library for computing, inverting, and visualizing spectra of local atomic environments

  Jupyter Notebook

  •11 fork•77 stars•00 issues•00 pull requests•Updated Aug 12, 2025Aug 12, 2025

• PriceofFreedom

  Public
  [ICML'25] The Price of Freedom: Exploring Expressivity and Runtime Tradeoffs in Equivariant Tensor Products

  machine-learningsymmetrytensor-product+ 1

  machine-learningsymmetrytensor-productequivariance

  Jupyter Notebook

  •11 fork•1919 stars•11 issue•00 pull requests•Updated Jul 16, 2025Jul 16, 2025

• bond-predictor

  Public
  A simple bond predictor for 3D geometries

  Jupyter Notebook

  •00 forks•22 stars•00 issues•00 pull requests•Updated Mar 8, 2025Mar 8, 2025

• spherical-signal-demo

  Public
  A small demonstration of the SphericalSignal API in e3nn-JAX

  Jupyter Notebook

  •00 forks•00 stars•00 issues•00 pull requests•Updated Mar 8, 2025Mar 8, 2025

• symphony

  Public
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation

  machine-learningmolecular-modelingmolecule-generation

  machine-learningmolecular-modelingmolecule-generation

  Python

  •

  MIT License

  •77 forks•3030 stars•00 issues•33 pull requests•Updated Feb 24, 2025Feb 24, 2025

• equiformer

  Public
  [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

  machine-learningdeep-learningmolecular-dynamics+ 14

  machine-learningdeep-learningmolecular-dynamicspytorchcomputational-chemistrydrug-discoverymaterials-scienceforce-fieldsgeometric-deep-learninggraph-neural-networks+ 7

  Python

  •

  MIT License

  •5555 forks•281281 stars•1010 issues•11 pull request•Updated Feb 11, 2025Feb 11, 2025

• DeNS

  Public
  [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

  molecular-dynamicscomputational-chemistrydrug-discovery+ 7

  molecular-dynamicscomputational-chemistrydrug-discoverydenoising-autoencodersforce-fieldsgeometric-deep-learninggraph-neural-networksself-supervised-learninge3nnequivariant-graph-neural-network

  Python

  •

  MIT License

  •44 forks•4242 stars•00 issues•00 pull requests•Updated Feb 11, 2025Feb 11, 2025

• Gaunt-Tensor-Product-S2Grid

  Public
  S2Grid version of GTP

  Jupyter Notebook

  •

  Apache License 2.0

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jan 31, 2025Jan 31, 2025

• e3nn_tetris

  Public
  Simple Tetris Network in Torch 2.0 + C++ inference

  Python

  •11 fork•44 stars•00 issues•11 pull request•Updated Nov 25, 2024Nov 25, 2024

• RelaxedE3NN

  Public
  [GRaM at ICML'24] Relaxed Equivariant Graph Neural Networks

  Jupyter Notebook

  •

  MIT License

  •11 fork•44 stars•00 issues•00 pull requests•Updated Nov 8, 2024Nov 8, 2024

• equivariant-SBS

  Public
  Jupyter Notebook

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Oct 25, 2024Oct 25, 2024

• BasisLib

  Public
  Your favorite basis functions for equivariant models in one place. Code borrowed from e3x

  Python

  •

  MIT License

  •22 forks•44 stars•22 issues•00 pull requests•Updated Jun 20, 2024Jun 20, 2024

• Symmetry-Breaking-Discovery

  Public
  Jupyter Notebook

  •22 forks•99 stars•00 issues•00 pull requests•Updated Jun 12, 2024Jun 12, 2024

• Equivariant-CNNs-Tutorial

  Public
  Jupyter Notebook

  •11 fork•11 star•00 issues•00 pull requests•Updated Apr 20, 2024Apr 20, 2024

• FusionFail

  Public
  Profile showing 3 layers of NequIP using e3nn-jax

  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Apr 3, 2024Apr 3, 2024

• phonax

  Public
  Jupyter Notebook

  •

  MIT License

  •22 forks•2222 stars•11 issue•00 pull requests•Updated Mar 18, 2024Mar 18, 2024

• e3nn

  Public
  A modular framework for neural networks with Euclidean symmetry

  Python

  •

  Other

  •181181 forks•33 stars•00 issues•00 pull requests•Updated Feb 12, 2024Feb 12, 2024