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Pinned

  1. materialsvirtuallab/m3gnet materialsvirtuallab/m3gnet Public archive

    Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

    Python 217 56

  2. materialsvirtuallab/megnet materialsvirtuallab/megnet Public archive

    Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

    Jupyter Notebook 487 154

  3. materialsvirtuallab/maml materialsvirtuallab/maml Public

    Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

    Jupyter Notebook 341 73

  4. materialsvirtuallab/snap materialsvirtuallab/snap Public archive

    Repository for spectral neighbor analysis potential (SNAP) model development.

    AMPL 35 19