gblearn.selection

Functions for selecting the atoms that allegedly contribute to the grain boundary properties.

Functions

cna_max(xyz, cna[, types, cna_val, padding, …])	Returns the atoms in the crystal whose CNA value deviates from the given type; a buffer of rcut is added for padding to both sides of the grain boundary.
extent(struct[, axis])	Returns the maximum extent of the structure along the given axis (default x, on axis 2).
median(xyz, param[, limit_extent, …])	Returns those atoms that deviate from the median appreciably, along a given axis.