MaceModel

class torch_sim.models.mace.MaceModel(*args, **kwargs)

Bases: MaceTorchSimModel

Computes energies for multiple systems using a MACE model.

This class wraps the MACE first-party TorchSim interface, providing backwards compatibility with the previous torch-sim implementation.

This class wraps a MACE model to compute energies, forces, and stresses for atomic systems within the TorchSim framework. It supports batched calculations for multiple systems and handles the necessary transformations between TorchSim’s data structures and MACE’s expected inputs.

Parameters:

• args (Any)

• kwargs (Any)

Return type:

Any