torch_sim.models.mace

Wrapper for MACE model in TorchSim.

This module provides a TorchSim wrapper of the MACE model for computing energies, forces, and stresses for atomistic systems. It integrates the MACE model with TorchSim’s simulation framework, handling batched computations for multiple systems simultaneously.

The implementation supports various features including:

  • Computing energies, forces, and stresses

  • Handling periodic boundary conditions (PBC)

  • Optional CuEq acceleration for improved performance

  • Batched calculations for multiple systems

Notes

This module depends on the MACE package and implements the ModelInterface for compatibility with the broader TorchSim framework.

Functions

to_one_hot

Generates one-hot encoding from indices.

Classes

MaceModel

Computes energies for multiple systems using a MACE model.