TorchMD
PyTorch molecular dynamics engine that mixes classical force fields with neural network potentials.
| Category | Drug discovery & molecules |
|---|---|
| GitHub | torchmd/torchmd |
| First public | 2020-02-12 (source) |
| Paper | https://doi.org/10.1021/acs.jctc.0c01343 · Journal of Chemical Theory and Computation (2021) |
| License | MIT |
| Pricing | Open source |
| Tags | #molecular-dynamics#coarse-grained-molecular-dynamics#machine-learning |
| Last checked | 2026-10-16 |
Specs
| Task | MD with neural network potentials |
|---|---|
| Molecular representation | 3D atomic coordinates |
| Open weights | Via TorchMD-Net |
| GitHub stars | 721 |
| Interface | — |
Specs come from each project's README, paper or official page · TorchMD README · TorchMD paper. “—” means we couldn't verify it.
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