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  1. gchemol/gchemol gchemol/gchemol Public

    Graph based CHEMical Object Library

    Rust 1

  2. rust-octree rust-octree Public

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

    Rust 43 3

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

    Rusty framework for multiscale/multilevel modeling

    Rust 3 1

  4. rust-lbfgs rust-lbfgs Public

    LBFGS optimization algorithm ported from liblbfgs

    Rust 12 2

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

    DIMER algorithm for reaction path optimization

    Rust 1

  6. spdkit/magman spdkit/magman Public

    Python