TorchSim

TorchSim/torch-sim

Torch-native, batchable, atomistic simulations.

478 stars 102 forks 478 watchers Python MIT License

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18 Open Issues Need Help Last updated: Jul 24, 2026

Open Issues Need Help

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Add MLIPOps backends 3 days ago

help wanted ml-eng-friendly

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Plans for conda packaging? 2 months ago

help wanted pkg

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Expose `max_neighbors` argument for `batch_naive_neighbor_list` 2 months ago

help wanted api

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Move MatterSim to external model posture 6 months ago

good first issue help wanted ecosystem

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Nudged elastic band implementation 6 months ago

help wanted feature physicist-friendly

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Move MACE to external model posture 7 months ago

good first issue help wanted ecosystem

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Implement Smarter Test Filtering 7 months ago

help wanted

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Move Metatomic to external model posture 7 months ago

good first issue help wanted ecosystem

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Move FairChem to external model posture 8 months ago

good first issue help wanted ecosystem

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Implement LBFGS optimizer 8 months ago

help wanted feature physicist-friendly

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Move SevenNet to external model posture 8 months ago

good first issue help wanted ecosystem

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Uniformize parameters scripts/3_Dynamics examples 10 months ago

good first issue examples

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Implement SimState.wrap_positions 10 months ago

enhancement good first issue

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Check consistency argument order for integrators 10 months ago

enhancement good first issue breaking

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Add alpha, cell_alpha and b_tau for npt_langevin_step in NPTLangevinState 11 months ago

enhancement good first issue md

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Reimplement cell_to_cellpar in torchsim 11 months ago

good first issue

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Add utilities for automatically downloading open source version of models 11 months ago

docs enhancement good first issue feature

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python

Convert NPTLangevinState to inherit from MDState and not StateSim 11 months ago

good first issue

TorchSim/torch-sim

478

Torch-native, batchable, atomistic simulations.

Python