Index

B

BINARY_DISTANCES (in module xtalmet.constants)

C

compute_stability_scores() (xtalmet.stability.StabilityCalculator method) CONTINUOUS_DISTANCES (in module xtalmet.constants)

CONTINUOUS_UNNORMALIZED_DISTANCES (in module xtalmet.constants) Crystal (class in xtalmet.crystal)

D

DIST_WO_EMB (in module xtalmet.constants)

distance() (in module xtalmet.distance) distance_matrix() (in module xtalmet.distance)

E

evaluate() (xtalmet.evaluator.Evaluator method)

Evaluator (class in xtalmet.evaluator)

F

from_Structure() (xtalmet.crystal.Crystal class method)

G

get_ase_atoms() (xtalmet.crystal.Crystal method)

get_composition_pymatgen() (xtalmet.crystal.Crystal method) get_embedding() (xtalmet.crystal.Crystal method)

H

HF_VERSION (in module xtalmet.constants)

M

module xtalmet xtalmet.constants xtalmet.crystal xtalmet.distance xtalmet.evaluator xtalmet.stability xtalmet.validity

S

SingleValidator (class in xtalmet.validity) SMACTValidator (class in xtalmet.validity) StabilityCalculator (class in xtalmet.stability)

StructureValidator (class in xtalmet.validity) SUPPORTED_DISTANCES (in module xtalmet.constants) SUPPORTED_VALIDITY (in module xtalmet.constants)

T

TYPE_D_MTX_RETURN (in module xtalmet.distance) TYPE_EMB_ALL (in module xtalmet.constants) TYPE_EMB_AMD (in module xtalmet.constants) TYPE_EMB_COMP (in module xtalmet.constants)

TYPE_EMB_ELMD (in module xtalmet.constants) TYPE_EMB_ELMD_AMD (in module xtalmet.constants) TYPE_EMB_MAGPIE (in module xtalmet.constants) TYPE_EMB_PDD (in module xtalmet.constants) TYPE_EMB_WYCKOFF (in module xtalmet.constants)

V

validate() (xtalmet.validity.SingleValidator method) (xtalmet.validity.SMACTValidator method) (xtalmet.validity.StructureValidator method) (xtalmet.validity.Validator method)

Validator (class in xtalmet.validity)

X

xtalmet module xtalmet.constants module xtalmet.crystal module xtalmet.distance module

xtalmet.evaluator module xtalmet.stability module xtalmet.validity module