torch_sim.models.metatensor

Wrapper for metatensor-based models in TorchSim.

This module provides a TorchSim wrapper of metatensor models for computing energies, forces, and stresses for atomistic systems, including batched computations for multiple systems simultaneously.

The MetatensorModel class adapts metatensor models to the ModelInterface protocol, allowing them to be used within the broader torch_sim simulation framework.

Notes

This module depends on the metatensor-torch package.

Classes

MetatensorModel

Computes energies for a list of systems using a metatensor model.