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1. TorchSim/torch-sim TorchSim/torch-sim Public

   Torch-native, batchable, atomistic simulations.

   Python 487 107

2. 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 227 37

3. 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 154 37

4. 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

5. .claude .claude Public

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

   Python 2