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1. deepmodeling/deepmd-kit deepmodeling/deepmd-kit Public

   A deep learning package for many-body potential energy representation and molecular dynamics

   Python 2k 648

2. i-pi/i-pi i-pi/i-pi Public

   i-PI: a universal force engine

   Python 319 147

3. metatensor/metatensor metatensor/metatensor Public

   Self-describing sparse tensor data format for atomistic machine learning and beyond

   Python 108 28

4. metatensor/metatrain metatensor/metatrain Public

   Train, fine-tune, and manipulate machine learning models for atomistic systems

   Python 79 42

5. lab-cosmo/atomistic-cookbook lab-cosmo/atomistic-cookbook Public

   A collection of simulation recipes for the atomic-scale modeling of materials and molecules

   Python 55 12

6. metatensor/metatomic metatensor/metatomic Public

   Atomistic machine learning models you can use everywhere for everything

   Python 48 13