MTPErrorPredictionParameters

class MTPErrorPredictionParameters(predict_energy_error=None, predict_forces_error=None, check_interval=None, write_atomic_error_estimates=None, stop_simulation_energy_threshold=None, stop_simulation_force_threshold=None)

Parameters for specifying MTP error prediction MD simulation settings.

Parameters:

• predict_energy_error (bool) – Whether the energy error should be predicted.
  Default: True

• predict_forces_error (bool) – Whether the forces error should be predicted.
  Default: True

• check_interval (int) – The interval at which prediction errors are checked and saved. If atomic error estimates are used, this should be the same as the trajectory interval in the MolecularDynamicsErrorPrediction simulation.
  Default: 100

• write_atomic_error_estimates (bool) – Whether atomic error estimates should be given for forces.
  Default: True

• stop_simulation_energy_threshold (PhysicalQuantity of type energy | None) – The energy threshold value at which the MDErrorPrediction simulation is stopped.
  Default: None

• stop_simulation_force_threshold (PhysicalQuantity of type energy / length | None) – The force threshold value at which the MDErrorPrediction simulation is stopped.
  Default: None

checkInterval()

Returns:

The interval at which prediction errors are checked and saved.

Return type:

int

nlinfo()

Returns:

The nlinfo.

Return type:

dict

predictEnergyError()

Returns:

Whether energy error is predicted.

Return type:

bool

predictForcesError()

Returns:

Whether forces error is predicted.

Return type:

bool

stopSimulationEnergyThreshold()

Returns:

The energy threshold value at which the MDErrorPrediction simulation is stopped.

Return type:

PhysicalQuantity of type energy | None

stopSimulationForceThreshold()

Returns:

The force threshold value at which the MDErrorPrediction simulation is stopped.

Return type:

PhysicalQuantity of type energy / length | None

uniqueString()

Return a unique string representing the state of the object.

writeAtomicErrorEstimates()

Returns:

Whether atomic error estimates should be given for forces.

Return type:

bool

Notes

An example showing how MTPErrorPredictionParameters can be utilized for error prediction is shown in the MolecularDynamicsErrorPredictionHook class documentation.