AseSpkCalculator

class mlcalcdriver.calculators.ase_calculators.asespkcalculator.AseSpkCalculator(model_dir, available_properties=None, device='cpu', md=False, dropout=False, **kwargs)[source]

Bases: ase.calculators.calculator.Calculator

Wrapper Calculator class around the SchnetPackCalculator class to use directly inside ASE funtions.

Parameters

  • model_dir (str) – Same as SchnetPackCalculator.

  • available_properties (str or list of str) – Same as SchnetPackCalculator.

  • device (str) – Same as SchnetPackCalculator.

  • md (bool) – Default is False. Should be set to True if the calculator is used for molecular dynamics.

  • dropout (bool) – Same as SchnetPackCalculator.

  • units (dict) – Same as SchnetPackCalculator.

calculate(atoms=None, properties=['energy'], system_changes=['positions', 'numbers', 'cell', 'pbc', 'initial_charges', 'initial_magmoms'])[source]

This method will be called by ASE functions.