Atomic Simulation Environment (ASE) integration#

class metatensor.torch.atomistic.ase_calculator.MetatensorCalculator(model: str | bytes | PurePath | MetatensorAtomisticModel, check_consistency=False)[source]#

Bases: Calculator

The MetatensorCalculator class implements ASE’s :py:class`ase.calculators.calculator.Calculator` API using metatensor atomistic models to compute energy, forces and any other supported property.

This class can be initialized with any MetatensorAtomisticModel, and used to run simulations using ASE’s MD facilities.

Parameters:

  • model (str | bytes | PurePath | MetatensorAtomisticModel) – model to use for the calculation. This can be a file path, a Python instance of MetatensorAtomisticModel, or the output of torch.jit.script() on MetatensorAtomisticModel.

  • check_consistency – should we check the model for consistency when running, defaults to False.

run_model(atoms: Atoms, outputs: Dict[str, ModelOutput], selected_atoms: Labels | None = None) → Dict[str, TensorBlock][source]#

Run the model on the given atoms, computing properties according to the outputs and selected_atoms options.

The output of the model is returned directly, and as such the blocks’ values will be torch.Tensor.

This is intended as an easy way to run metatensor models on ase.Atoms when the model can predict properties not supported by the usual ASE’s calculator interface.

Parameters:
Return type:

Dict[str, TensorBlock]

calculate(atoms: Atoms, properties: List[str], system_changes: List[str]) → Dict[str, ndarray][source]#

Compute some properties with this calculator, and return them in the format expected by ASE.

This is not intended to be called directly by users, but to be an implementation detail of atoms.get_energy() and related functions. See ase.calculators.calculator.Calculator.calculate() for more information.

Parameters:
Return type:

Dict[str, ndarray]