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1. gchemol/gchemol gchemol/gchemol Public

   Graph based CHEMical Object Library

   Rust 3

2. rust-octree rust-octree Public

   rust implementation of octree algorithm for nearest neighbor search in 3D space

   Rust 49 3

3. gosh-rs/gosh gosh-rs/gosh Public

   Rusty framework for multiscale/multilevel modeling

   Rust 4 1

4. rust-lbfgs rust-lbfgs Public

   LBFGS optimization algorithm ported from liblbfgs

   Rust 12 3

5. gosh-rs/dimer gosh-rs/dimer Public

   DIMER algorithm for reaction path optimization

   Rust 1

6. spdkit/magman spdkit/magman Public

   Python