TorchSim
github.com/torchsim/torch-simPyTorch-native atomistic simulation engine for the machine-learned interatomic potential (MLIP) era, enabling batched molecular dynamics and structural relaxation with automatic GPU memory management; supports MACE, Fairchem, SevenNet, ORB, MatterSim and other popular MLIPs with up to 100x speedup over ASE (Radical AI, AI for Science 2026, 468+ stars, MIT License)
Sourced from
- Awesome AI for Science — github.com/torchsim/torch-sim
- GitHub — github.com/torchsim/torch-sim
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