xtalmet.constants module
Type definitions used in xtalmet.
- xtalmet.constants.TYPE_EMB_COMP
Type of embeddings for d_comp. A tuple containing elements and their counts (divided by gcd).
alias of
tuple[tuple[str,int]]
- xtalmet.constants.TYPE_EMB_WYCKOFF
Type of embeddings for d_wyckoff. A tuple containing the space group number and a tuple of Wyckoff letters.
alias of
tuple[int,tuple[str]]
- xtalmet.constants.TYPE_EMB_MAGPIE
Type of embeddings for d_magpie. A list of floats (Magpie feature vector).
alias of
list[float]
- xtalmet.constants.TYPE_EMB_PDD
Type of embeddings for d_pdd. A numpy array of floats (pair distance distribution) .
alias of
ndarray[float32|float64]
- xtalmet.constants.TYPE_EMB_AMD
Type of embeddings for d_amd. A numpy array of floats (average minimum distance).
alias of
ndarray[float32|float64]
- xtalmet.constants.TYPE_EMB_ELMD
Type of embeddings for d_elmd. A string (compositional formula).
- xtalmet.constants.TYPE_EMB_ALL = tuple[tuple[str, int]] | tuple[int, tuple[str]] | list[float] | numpy.ndarray[numpy.float32 | numpy.float64] | str
Union type of all embeddings.
- xtalmet.constants.DIST_WO_EMB = ['smat']
Distance metrics that do not use embeddings.
- xtalmet.constants.BINARY_DISTANCES = ['smat', 'comp', 'wyckoff']
Binary distance metrics.
- xtalmet.constants.CONTINUOUS_DISTANCES = ['magpie', 'pdd', 'amd', 'elmd']
Continuous distance metrics.
- xtalmet.constants.CONTINUOUS_UNNORMALIZED_DISTANCES = ['magpie', 'pdd', 'amd', 'elmd']
Continuous distance metrics that are not normalized to [0, 1].
- xtalmet.constants.SUPPORTED_DISTANCES = ['smat', 'comp', 'wyckoff', 'magpie', 'pdd', 'amd', 'elmd']
Supported distance metrics.
- xtalmet.constants.SUPPORTED_VALIDITY = ['smact', 'structure']
Supported validity screening methods.
- xtalmet.constants.HF_VERSION = 'v1.0.0'
Version of Hugging Face repository to use.