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1. FAIR-Chem/fairchem FAIR-Chem/fairchem Public

   FAIR Chemistry's library of machine learning methods for chemistry

   Python 906 262

2. facebookresearch/JMP facebookresearch/JMP Public

   Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.

   Python 43 6

3. materialsproject/pymatgen materialsproject/pymatgen Public

   Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

   Python 1.5k 868

4. dihedral_model dihedral_model Public

   A stochastic model for generating semiflexible polymer conformations

   Python 1