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1. metatensor/metatrain metatensor/metatrain Public

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

   Python 67 25

2. metatensor/metatensor metatensor/metatensor Public

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

   Python 98 25

3. lab-cosmo/rholearn lab-cosmo/rholearn Public archive

   Learning and predicting electronic densities decomposed on a basis and global electronic densities of states at DFT accuracy

   Python 3 2

4. metatensor/featomic metatensor/featomic Public

   Computing representations for atomistic machine learning

   Rust 80 18

5. quantum_HEOM quantum_HEOM Public

   A tool to model the bath relaxation dynamics of open quantum systems by Lindblad and Hierarchical Equations of Motion (HEOM) approaches.

   Python 24 10