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.
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class
smact.oxidation_states.
Oxidation_state_probability_finder
(probability_table=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.
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compound_probability
(structure, ignore_stoichiometry=True)[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)
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get_included_species
()[source]¶ Returns a list of species for which there exists data in the probability table used.
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pair_probability
(species1, species2)[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)
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