pymatgen.analysis.structure_prediction.dopant_predictor module¶

get_dopants_from_shannon_radii
(bonded_structure, num_dopants=5, match_oxi_sign=False)[source]¶ Get dopant suggestions based on Shannon radii differences.
Parameters:  bonded_structure (StructureGraph) – A pymatgen structure graph decorated with oxidation states. For example, generated using the CrystalNN.get_bonded_structure() method.
 num_dopants (int) – The nummber of suggestions to return for n and ptype dopants.
 match_oxi_sign (bool) – Whether to force the dopant and original species to have the same sign of oxidation state. E.g. If the original site is in a negative charge state, then only negative dopants will be returned.
Returns: Dopant suggestions, given as a dictionary with keys “n_type” and “p_type”. The suggestions for each doping type are given as a list of dictionaries, each with they keys:
 ”radii_diff”: The difference between the Shannon radii of the species.
 ”dopant_spcies”: The dopant species.
 ”original_species”: The substituted species.
Return type: (dict)

get_dopants_from_substitution_probabilities
(structure, num_dopants=5, threshold=0.001, match_oxi_sign=False)[source]¶ Get dopant suggestions based on substitution probabilities.
Parameters:  structure (Structure) – A pymatgen structure decorated with oxidation states.
 num_dopants (int) – The number of suggestions to return for n and ptype dopants.
 threshold (float) – Probability threshold for substitutions.
 match_oxi_sign (bool) – Whether to force the dopant and original species to have the same sign of oxidation state. E.g. If the original site is in a negative charge state, then only negative dopants will be returned.
Returns: Dopant suggestions, given as a dictionary with keys “n_type” and “p_type”. The suggestions for each doping type are given as a list of dictionaries, each with they keys:
 ”probability”: The probability of substitution.
 ”dopant_species”: The dopant species.
 ”original_species”: The substituted species.
Return type: (dict)