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  1. .claude .claude Public

    🎨 My Claude Code config. Build something interesting and fun.

    Python 2

  2. TorchSim/torch-sim TorchSim/torch-sim Public

    Torch-native, batchable, atomistic simulations.

    Python 477 102

  3. NVIDIA/nvalchemi-toolkit-ops NVIDIA/nvalchemi-toolkit-ops Public

    ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.

    Python 209 31

  4. NVIDIA/nvalchemi-toolkit NVIDIA/nvalchemi-toolkit Public

    ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.

    Python 116 28

  5. nblist-rs nblist-rs Public

    🦀 CPU-based neighbor list construction in Rust for atomistic simulations — naive O(N²) and cell list O(N) algorithms

    Rust 2