smact.oxidation_states module

smact.oxidation_states module#

smact.oxidation_states: Module for predicting the likelihood of species coexisting in a compound.

Based on statistical analysis of oxidation states. It is possible to use the values obtained in the publication Materials Discovery by Chemical Analogy: Role of Oxidation States in Structure Prediction - DOI: 10.1039/C8FD00032H.

class smact.oxidation_states.OxidationStateProbabilityFinder(probability_table: dict[tuple[str, str], float] | None = None)[source]#

Bases: object

Uses the model developed in the Faraday Discussions Paper (DOI:10.1039/C8FD00032H).

Computes the likelihood of metal species existing in solids in the presence of certain anions.

compound_probability(structure: Structure | list, ignore_stoichiometry: bool = True) → float[source]#

Calculate overall probability for structure or composition.

Parameters:

  • structure (pymatgen.Structure) – Compound for which the probability score will be generated. Can also be a list of pymatgen or SMACT Species.

  • ignore_stoichiometry (bool) – Whether to weight probabilities by stoichiometry. Defaults to True (i.e. stoichiometry is ignored).

Returns:

Compound probability

Return type:

compound_prob (float)

get_included_species() → set[str][source]#

Returns a set of species for which there exists data in the probability table used.

pair_probability(species1: Species, species2: Species) → float[source]#

Get the anion-cation oxidation state probability for a provided pair of smact Species.

i.e. \(P_{SA}=\\frac{N_{SX}}{N_{MX}}\) in the original paper (DOI:10.1039/C8FD00032H).

Parameters:
Returns:

Species-anion probability

Return type:

prob (float)