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1. metatensor/metatrain metatensor/metatrain Public

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

   Python 50 19

2. metatensor/metatensor metatensor/metatensor Public

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

   Python 89 25

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

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

   Python 30 4

4. metatensor/featomic metatensor/featomic Public

   Computing representations for atomistic machine learning

   Rust 74 16

5. lab-cosmo/torch-spex lab-cosmo/torch-spex Public

   spherical expansions in torch

   Python 3 3

6. curiosity54/mlelec curiosity54/mlelec Public

   Jupyter Notebook 4 1