atomistics.calculators.ase.calc_static_with_ase

atomistics.calculators.ase.calc_static_with_ase#

atomistics.calculators.ase.calc_static_with_ase(structure: Atoms, ase_calculator: Calculator, output_keys: Iterable[str] = ('forces', 'energy', 'stress', 'volume')) → dict[source]#

Calculate static properties using ASE calculator.

Parameters:

  • structure (Atoms) – The ASE structure object.

  • ase_calculator (ASECalculator) – The ASE calculator object.

  • output_keys (list[str], optional) – List of output keys. Defaults to OutputStatic.keys().

Returns:

Dictionary containing the calculated static properties.

Return type:

dict