md.calculators.SchNetPackEnsembleCalculator
- class md.calculators.SchNetPackEnsembleCalculator(*args: Any, **kwargs: Any)[source]
Ensemble calculator using schnetpack models. Uncertainties are computed as the variance of all model predictions.
- Parameters:
model_files (list(str)) – List of paths to stored schnetpack model to be used in ensemble.
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.