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1. materialsvirtuallab/m3gnet materialsvirtuallab/m3gnet Public

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

   Python 252 65

2. materialsvirtuallab/megnet materialsvirtuallab/megnet Public archive

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

   Jupyter Notebook 509 157

3. materialsvirtuallab/maml materialsvirtuallab/maml Public

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

   Jupyter Notebook 376 79

4. materialsvirtuallab/snap materialsvirtuallab/snap Public archive

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

   AMPL 37 19