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
species1 (smact.Species) – Cation or anion species
species2 (smact.Species) – Cation or anion species
- Returns
Species-anion probability
- Return type
prob (float)