Repositories list

• datasets

  Public
  3D datasets useful to the Atomic Architects!

  Python

  •

  MIT License

  •3•6•0•1•Updated Jul 26, 2025Jul 26, 2025

• atomicarchitects.github.io

  Public
  SCSS

  •5•2•0•0•Updated Jul 24, 2025Jul 24, 2025

• PriceofFreedom

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

  machine-learningsymmetrytensor-product+ 1equivariance

  Jupyter Notebook

  •1•14•1•0•Updated Jul 16, 2025Jul 16, 2025

• molmetrics

  Public
  Metrics for assessing 3D molecular structures.

  Python

  •

  MIT License

  •1•10•1•0•Updated May 25, 2025May 25, 2025

• pyspectra

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

  Jupyter Notebook

  •1•6•0•0•Updated May 14, 2025May 14, 2025

• bond-predictor

  Public
  A simple bond predictor for 3D geometries

  Jupyter Notebook

  •0•0•0•0•Updated Mar 8, 2025Mar 8, 2025

• spherical-signal-demo

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

  Jupyter Notebook

  •0•0•0•0•Updated Mar 8, 2025Mar 8, 2025

• symphony

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

  machine-learningmolecular-modelingmolecule-generation

  Python

  •

  MIT License

  •5•23•0•3•Updated Feb 24, 2025Feb 24, 2025

• equiformer

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

  machine-learningdeep-learningmolecular-dynamics+ 13pytorchcomputational-chemistrydrug-discoverymaterials-scienceforce-fieldsgeometric-deep-learninggraph-neural-networks+ 6

  Python

  •

  MIT License

  •47•246•10•1•Updated Feb 11, 2025Feb 11, 2025

• DeNS

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

  molecular-dynamicscomputational-chemistrydrug-discovery+ 7denoising-autoencodersforce-fieldsgeometric-deep-learninggraph-neural-networksself-supervised-learninge3nnequivariant-graph-neural-network

  Python

  •

  MIT License

  •3•38•0•0•Updated Feb 11, 2025Feb 11, 2025

• equiformer_v2

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

  machine-learningdeep-learningmolecular-dynamics+ 14pytorchcomputational-chemistrycomputational-physicsdrug-discoverymaterials-scienceforce-fieldsgeometric-deep-learning+ 7

  Python

  •

  MIT License

  •38•281•16•1•Updated Feb 11, 2025Feb 11, 2025

• Gaunt-Tensor-Product-S2Grid

  Public
  S2Grid version of GTP

  Jupyter Notebook

  •

  Apache License 2.0

  •0•0•0•0•Updated Jan 31, 2025Jan 31, 2025

• e3nn_tetris

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

  Python

  •1•4•0•1•Updated Nov 25, 2024Nov 25, 2024

• RelaxedE3NN

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

  Jupyter Notebook

  •

  MIT License

  •1•4•0•0•Updated Nov 8, 2024Nov 8, 2024

• equivariant-SBS

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•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

  •2•4•2•0•Updated Jun 20, 2024Jun 20, 2024

• Symmetry-Breaking-Discovery

  Public
  Jupyter Notebook

  •2•9•0•0•Updated Jun 12, 2024Jun 12, 2024

• Equivariant-CNNs-Tutorial

  Public
  Jupyter Notebook

  •1•1•0•0•Updated Apr 20, 2024Apr 20, 2024

• FusionFail

  Public
  Profile showing 3 layers of NequIP using e3nn-jax

  Python

  •0•0•0•0•Updated Apr 3, 2024Apr 3, 2024

• phonax

  Public
  Jupyter Notebook

  •

  MIT License

  •2•21•1•0•Updated Mar 18, 2024Mar 18, 2024

• e3nn

  Public
  A modular framework for neural networks with Euclidean symmetry

  Python

  •

  Other

  •164•3•0•0•Updated Feb 12, 2024Feb 12, 2024