pymatgen.transformations.defect_transformations module

class DefectTransformation(scaling_matrix, defect)[source]

Bases: pymatgen.transformations.transformation_abc.AbstractTransformation

Generates Defect structures based on pymatgen Defect Core classes

Parameters
  • scaling_matrix – Supercell scaling matrix

  • defect – Defect pymatgen object NOTE: defect.bulk_structure should be same as provided structure in the apply_transformation step

apply_transformation(structure)[source]
Parameters

structure – (bulk structure to be scaled up - typically conventional unit cell)

Returns

defect_structure, with charge applied

property inverse

Returns the inverse transformation if available. Otherwise, should return None.

property is_one_to_many

Determines if a Transformation is a one-to-many transformation. If a Transformation is a one-to-many transformation, the apply_transformation method should have a keyword arg “return_ranked_list” which allows for the transformed structures to be returned as a ranked list.