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 MDcomputed atomic charges and groundtruth atomic charges
Parameters:  MD (xtal.AtTraj object) – Relaxed structure after MD run
 GT (xtal.AtTraj object) – Initial GroundTruth structure used as input for MD calculations

ezff.errors.
error_energy
(MD, GT, weights='uniform', verbose=False)[source]¶ Calculate error between MDcomputed potential energy surface and the groundtruth potential energy surface with userdefined weighting schemes
Parameters:  md_disp (1D np.array) – MDcomputed potential energy surface
 gt_disp (1D np.array) – Groundtruth potential energy surface
 weights (str or list) – Userdefined weighting scheme for calculating errors. Possible values are
uniform
 where errors from all points on the PES are weighted equally,minima
 where errors from lowerenergy points are assigned greater weights,dissociation
 where errors from highestenergy points are assigned greater weights, and list  1D 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 GroundTruth structure used as input for MD calculations

ezff.errors.
error_phonon_dispersion
(MD=None, GT=None, weights='uniform', verbose=False)[source]¶ Calculate error between MDcomputed phonon dispersion and the groundtruth phonon dispersion with userdefined weighting schemes
Parameters:  MD (2D np.array) – MDcomputed phonon dispersion curve
 GT (2D np.array) – Groundtruth phonon dispersion curve
 weights (str or list) – Userdefined 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 lowerfrequency bands are assigned greater weights, and list  1D 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 GroundTruth structure used as input for MD calculations