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.Oxidation_state_probability_finder(probability_table: Optional[Dict[Tuple[str, str], float]] = None)[source]

Bases: object

Uses the model developed in the Faraday Discussions Paper (DOI:10.1039/C8FD00032H) to compute the likelihood of metal species existing in solids in the presence of certain anions.

compound_probability()[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 false as decribed in the original paper.

Returns

Compound probability

Return type

compound_prob (float)

get_included_species()[source]

Returns a list 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)