ReducedAflowPrototypeMatcher

class emmet.core.featurization.robocrys.condense.mineral.ReducedAflowPrototypeMatcher(initial_ltol=0.2, initial_stol=0.3, initial_angle_tol=5, mineral_db=None)

Bases: AflowPrototypeMatcher

Match structures to predefined library of reduced, named AFLOW prototypes.

Based on pymatgen.analysis.prototypes.AflowPrototypeMatcher, which uses the methods of:

Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M.,

Hart, G., & Curtarolo, S. (2017).

The AFLOW library of crystallographic prototypes: part 1. Computational Materials Science, 136, S1-S828. https://doi.org/10.1016/j.commatsci.2017.01.017

Parameters:

• initial_ltol (float)

• initial_stol (float)

• initial_angle_tol (float)

• mineral_db (pd.DataFrame | None)