xtalmet package

Submodules

• xtalmet.constants module
  • TYPE_EMB_COMP
  • TYPE_EMB_WYCKOFF
  • TYPE_EMB_MAGPIE
  • TYPE_EMB_PDD
  • TYPE_EMB_AMD
  • TYPE_EMB_ELMD
  • TYPE_EMB_ALL
  • DIST_WO_EMB
  • BINARY_DISTANCES
  • CONTINUOUS_DISTANCES
  • CONTINUOUS_UNNORMALIZED_DISTANCES
  • SUPPORTED_DISTANCES
  • SUPPORTED_VALIDITY
  • HF_VERSION
• xtalmet.crystal module
  • Crystal
    • Crystal.from_Structure()
    • Crystal.get_embedding()
    • Crystal.get_composition_pymatgen()
    • Crystal.get_ase_atoms()
• xtalmet.distance module
  • distance()
  • TYPE_D_MTX_RETURN
  • distance_matrix()
• xtalmet.evaluator module
  • Evaluator
    • Evaluator.evaluate()
• xtalmet.stability module
  • StabilityCalculator
    • StabilityCalculator.compute_stability_scores()
• xtalmet.validity module
  • SingleValidator
    • SingleValidator.validate()
  • SMACTValidator
    • SMACTValidator.validate()
  • StructureValidator
    • StructureValidator.validate()
  • Validator
    • Validator.validate()