pymatgen.analysis.structure_prediction.substitution_probability module
This module provides classes for representing species substitution probabilities.
- class SubstitutionPredictor(lambda_table=None, alpha=-5, threshold=0.001)[source]
Bases:
object
Predicts likely substitutions either to or from a given composition or species list using the SubstitutionProbability
- Parameters:
() (lambda_table) – Input lambda table.
alpha (float) – weight function for never observed substitutions
threshold (float) – Threshold to use to identify high probability structures.
- composition_prediction(composition, to_this_composition=True)[source]
Returns charged balanced substitutions from a starting or ending composition.
- Parameters:
composition – starting or ending composition
to_this_composition – If true, substitutions with this as a final composition will be found. If false, substitutions with this as a starting composition will be found (these are slightly different)
- Returns:
List of predictions in the form of dictionaries. If to_this_composition is true, the values of the dictionary will be from the list species. If false, the keys will be from that list.
- list_prediction(species, to_this_composition=True)[source]
- Parameters:
species – list of species
to_this_composition – If true, substitutions with this as a final composition will be found. If false, substitutions with this as a starting composition will be found (these are slightly different)
- Returns:
List of predictions in the form of dictionaries. If to_this_composition is true, the values of the dictionary will be from the list species. If false, the keys will be from that list.
- class SubstitutionProbability(*args, **kwargs)[source]
Bases:
SubstitutionProbability
This class finds substitution probabilities given lists of atoms to substitute. The inputs make more sense if you look through the from_defaults static method.
The substitution prediction algorithm is presented in: Hautier, G., Fischer, C., Ehrlacher, V., Jain, A., and Ceder, G. (2011) Data Mined Ionic Substitutions for the Discovery of New Compounds. Inorganic Chemistry, 50(2), 656-663. doi:10.1021/ic102031h
- Parameters:
lambda_table – json table of the weight functions lambda if None, will use the default lambda.json table
alpha – weight function for never observed substitutions