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@atomicarchitects

The Atomic Architects

Research Group of Prof. Tess Smidt

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  1. equiformer_v2 equiformer_v2 Public

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

    Python 309 41

  2. equiformer equiformer Public

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

    Python 263 51

  3. nequix nequix Public

    [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.

    Python 51 6

  4. DeNS DeNS Public

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

    Python 39 4

  5. symphony symphony Public

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

    Python 28 6

  6. phonax phonax Public

    Jupyter Notebook 21 2

Repositories

Showing 10 of 25 repositories
  • nequix Public

    [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.

    atomicarchitects/nequix’s past year of commit activity
    Python 51 MIT 6 0 0 Updated Nov 17, 2025
  • atomicarchitects/atomicarchitects.github.io’s past year of commit activity
    SCSS 2 5 0 0 Updated Nov 13, 2025
  • OMolExplorer Public

    An interactive 3D explorer for OMol25.

    atomicarchitects/OMolExplorer’s past year of commit activity
    Python 5 0 0 0 Updated Nov 12, 2025
  • MolView Public

    A simple 3D viewer for all kinds of molecules from the PDB, Materials Project and PubChem.

    atomicarchitects/MolView’s past year of commit activity
    HTML 2 MIT 0 0 0 Updated Oct 13, 2025
  • molmetrics Public

    Metrics for assessing 3D molecular structures.

    atomicarchitects/molmetrics’s past year of commit activity
    Python 10 MIT 1 1 0 Updated Oct 2, 2025
  • turbulence-implicit-augmentation Public

    Implicit Augmentation from Distributional Symmetry in Turbulence Super-Resolution

    atomicarchitects/turbulence-implicit-augmentation’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Sep 25, 2025
  • datasets Public

    3D datasets useful to the Atomic Architects!

    atomicarchitects/datasets’s past year of commit activity
    Python 9 MIT 3 0 0 Updated Sep 15, 2025
  • pyspectra Public

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

    atomicarchitects/pyspectra’s past year of commit activity
    Jupyter Notebook 6 1 0 0 Updated Aug 12, 2025
  • PriceofFreedom Public

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

    atomicarchitects/PriceofFreedom’s past year of commit activity
    Jupyter Notebook 15 1 1 0 Updated Jul 16, 2025
  • bond-predictor Public

    A simple bond predictor for 3D geometries

    atomicarchitects/bond-predictor’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Mar 8, 2025

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