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1. atomag/e3nn-mlx atomag/e3nn-mlx Public

   MLX port of e3nn

   Python 1

2. atomag/gxtb-torch atomag/gxtb-torch Public

   Torch implementation of https://github.com/grimme-lab/g-xtb/

   Python 8 1

3. orbital-materials/orb-models orbital-materials/orb-models Public

   ORB forcefield models from Orbital Materials

   Python 503 67

4. atomag/pikala atomag/pikala Public

   Opensource implementation of Skala https://aka.ms/SkalaDFT

   Python 3

5. tiny-cipher tiny-cipher Public

   Portable implementation of encryption algorithms written in C.

   C

6. facebookresearch/fairchem facebookresearch/fairchem Public

   FAIR Chemistry's library of machine learning methods for chemistry

   Python 1.8k 397