TorchSim

Note

Full documentation for the UPET integration with TorchSim is work in progress.

UPET models can be used as a force field inside TorchSim via the metatomic engine. See the metatomic TorchSim documentation for the general workflow; exporting a UPET checkpoint with mtt export (see Batched evaluation with metatrain) produces a TorchScript model that can be plugged directly into the TorchSim driver.