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1. metatensor/metatensor metatensor/metatensor Public

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

   Python 89 24

2. metatensor/featomic metatensor/featomic Public

   Computing representations for atomistic machine learning

   Rust 74 16

3. chemfiles/chemfiles chemfiles/chemfiles Public

   Library for reading and writing chemistry files

   C++ 185 55

4. lab-cosmo/chemiscope lab-cosmo/chemiscope Public

   An interactive structure/property explorer for materials and molecules

   TypeScript 157 40

5. lumol-org/soa-derive lumol-org/soa-derive Public

   Array of Struct to Struct of Array helpers in Rust

   Rust 465 29

6. vesin vesin Public

   Compute neighbor lists for atomistic systems

   Python 63 9