md.calculators.SchNetPackCalculator

class md.calculators.SchNetPackCalculator(*args: Any, **kwargs: Any)[source]

MD calculator for schnetpack models.

Parameters:

  • model_file (str) – Path to stored schnetpack model.

  • force_key (str) – String indicating the entry corresponding to the molecular forces

  • energy_unit (float, float) – Conversion factor converting the energies returned by the used model back to internal MD units.

  • position_unit (float, float) – Conversion factor for converting the system positions to the units required by the model.

  • neighbor_list (schnetpack.md.neighbor_list.MDNeighborList) – Neighbor list object for determining which interatomic distances should be computed.

  • energy_key (str, optional) – If provided, label is used to store the energies returned by the model to the system.

  • stress_key (str, optional) – If provided, label is used to store the stress returned by the model to the system (required for constant pressure simulations).

  • required_properties (list) – List of properties to be computed by the calculator

  • property_conversion (dict(float)) – Optional dictionary of conversion factors for other properties predicted by the model. Only changes the units used for logging the various outputs.

  • script_model (bool) – convert loaded model to torchscript.