atomate2.common.schemas.defectsΒΆ

General schemas for defect workflow outputs.

Functions

get_dQ

Calculate dQ from the initial and final structures.

sort_pos_dist

Sort a list defined when we can only compute a positive-definite distance.

Classes

CCDDocument

Configuration-coordinate definition of configuration-coordinate diagram.

FormationEnergyDiagramDocument

A document for storing a formation energy diagram.