ezff.errors - Error calculation modules¶
This module provide functions for computing errors from previously completed MD runs
-
ezff.errors.
error_atomic_charges
(MD=None, GT=None)[source]¶ Calculate error due to difference between MD-computed atomic charges and ground-truth atomic charges
Parameters: - MD (xtal.AtTraj object) – Relaxed structure after MD run
- GT (xtal.AtTraj object) – Initial Ground-Truth structure used as input for MD calculations
-
ezff.errors.
error_energy
(MD, GT, weights='uniform', verbose=False)[source]¶ Calculate error between MD-computed potential energy surface and the ground-truth potential energy surface with user-defined weighting schemes
Parameters: - md_disp (1D np.array) – MD-computed potential energy surface
- gt_disp (1D np.array) – Ground-truth potential energy surface
- weights (str or list) – User-defined weighting scheme for calculating errors. Possible values are
uniform
- where errors from all points on the PES are weighted equally,minima
- where errors from lower-energy points are assigned greater weights,dissociation
- where errors from highest-energy points are assigned greater weights, and list - 1-D list of length equal to number of points on the PES scans - verbose (bool) – Deprecated option for verbosity of error calculation routine
-
ezff.errors.
error_lattice_constant
(MD=None, GT=None)[source]¶ Calculate error due to optimization of lattice constants in the initial structure.
Parameters: - MD (xtal.AtTraj object) – Relaxed structure after MD run
- GT (xtal.AtTraj object) – Initial Ground-Truth structure used as input for MD calculations
-
ezff.errors.
error_phonon_dispersion
(MD=None, GT=None, weights='uniform', verbose=False)[source]¶ Calculate error between MD-computed phonon dispersion and the ground-truth phonon dispersion with user-defined weighting schemes
Parameters: - MD (2D np.array) – MD-computed phonon dispersion curve
- GT (2D np.array) – Ground-truth phonon dispersion curve
- weights (str or list) – User-defined weighting scheme for calculating errors provided as a list of numbers, one per band. Possible values are
uniform
- where errors from all bands are equally weighted,acoustic
- where errors from lower-frequency bands are assigned greater weights, and list - 1-D list of length equal to number of bands - verbose (bool) – Deprecated option for verbosity of error calculation routine
-
ezff.errors.
error_structure_distortion
(MD=None, GT=None)[source]¶ Calculate error due to relaxation of atoms in the initial structure. The error is the sum of root mean square displacement of atoms.
Parameters: - MD (xtal.AtTraj object) – Relaxed structure after MD run
- GT (xtal.AtTraj object) – Initial Ground-Truth structure used as input for MD calculations