TorchSim

Open-source contributor to a next-gen atomistic simulation engine for ML interatomic potentials. PyTorch-native with GPU-accelerated batched molecular dynamics, FIRE relaxation, and integrations with MACE, Fairchem, and more.

About

Contributed to TorchSim, a next-generation atomistic simulation engine that leverages PyTorch for GPU-accelerated batched molecular dynamics. The framework supports ML interatomic potentials like MACE and Fairchem, enabling researchers to run thousands of parallel simulations for materials discovery and drug design.

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