Module containing main PFP functionalities.

Estimator#

This module contains the core estimator class for inference using the PFP API.

Estimator([max_retries, model_version, …])

Core class of PFP.

EstimatorCalcMode(value)

Enum class which is used to determine calc_mode in Estimator.

EstimatorMethodType(value)

Enum class which is used to determine method_type in Estimator.

EstimatorSystem(properties, coordinates, cell)

Input argument of Estimator.estimate function.

Calculator#

This module allows the PFP estimator to be used as a calculator within ASE.

ASECalculator(estimator)

ASECalculator is a derivation of ase.calculators.calculator.