Module containing main PFP functionalities.
Estimator#
This module contains the core estimator class for inference using the PFP API.
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Core class of PFP. |
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Enum class which is used to determine calc_mode in Estimator. |
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Enum class which is used to determine method_type in Estimator. |
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Input argument of Estimator.estimate function. |
Calculator#
This module allows the PFP estimator to be used as a calculator within ASE.
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ASECalculator is a derivation of ase.calculators.calculator. |