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1. chemfiles/chemfiles chemfiles/chemfiles Public

   Library for reading and writing chemistry files

   C++ 164 47

2. lab-cosmo/chemiscope lab-cosmo/chemiscope Public

   An interactive structure/property explorer for materials and molecules

   TypeScript 133 34

3. metatensor/metatensor metatensor/metatensor Public

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

   Python 52 19

4. rascaline rascaline Public

   Computing representations for atomistic machine learning

   Rust 44 13

5. lumol-org/lumol lumol-org/lumol Public

   Universal extensible molecular simulation engine

   Rust 191 18

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

   Array of Struct to Struct of Array helpers in Rust

   Rust 416 28