Index A | B | C | D | E | F | G | H | I | L | M | N | O | P | R | S | T | U | V | W | Z A add_mp_icsd() (smact.structure_prediction.database.StructureDB method) add_struct() (smact.structure_prediction.database.StructureDB method) add_structs() (smact.structure_prediction.database.StructureDB method) add_table() (smact.structure_prediction.database.StructureDB method) are_eq() (in module smact) as_poscar() (smact.structure_prediction.structure.SmactStructure method) as_py_struct() (smact.structure_prediction.structure.SmactStructure method) atomic_weight (smact.Element property) AtomicWeight (smact.Element attribute) available_properties (smact.property_prediction.roost.predictor.RoostPropertyPredictor attribute), [1] B b10() (in module smact.lattice_parameters) b2() (in module smact.lattice_parameters) band_gap_Harrison() (in module smact.properties) BasePropertyPredictor (class in smact.property_prediction.base_predictor) batch_size (smact.property_prediction.roost.predictor.RoostPropertyPredictor attribute) bcc() (in module smact.lattice_parameters) bct() (in module smact.lattice_parameters) build_sub_lattice() (in module smact.distorter) C cache_location (smact.property_prediction.io.RemoteFile attribute) CationMutator (class in smact.structure_prediction.mutation) clear_cache() (in module smact.property_prediction.io) commonality (smact.screening.ICSD24FilterConfig attribute), [1] comp_maker() (in module smact.utils.composition) complete_cond_probs() (smact.structure_prediction.mutation.CationMutator method) complete_pair_corrs() (smact.structure_prediction.mutation.CationMutator method) complete_sub_probs() (smact.structure_prediction.mutation.CationMutator method) composition() (smact.structure_prediction.structure.SmactStructure method) composition_dict (smact.screening.SmactFilterOutputs attribute) composition_dict_maker() (in module smact.utils.composition) compositions (smact.property_prediction.base_predictor.PredictionResult attribute), [1] compound_electroneg() (in module smact.properties) compound_probability() (smact.oxidation_states.OxidationStateProbabilityFinder method) cond_sub_prob() (smact.structure_prediction.mutation.CationMutator method) cond_sub_probs() (smact.structure_prediction.mutation.CationMutator method) consensus (smact.screening.ICSD24FilterConfig attribute), [1] convert_formula() (in module smact.utils.crystal_space.generate_composition_with_smact) coord_envs (smact.Element attribute) covalent_radius (smact.Element attribute) crustal_abundance (smact.Element attribute) cubic_perovskite() (in module smact.builder) (in module smact.lattice_parameters) D default (smact.screening.SmactFilterOutputs attribute) device (smact.property_prediction.base_predictor.BasePropertyPredictor attribute) diamond() (in module smact.lattice_parameters) dipol (smact.Element attribute) Doper (class in smact.dopant_prediction.doper) E e_affinity (smact.Element attribute) eig (smact.Element attribute) eig_s (smact.Element attribute) elem_embedding (smact.property_prediction.roost.predictor.RoostPropertyPredictor attribute) Element (class in smact) element_dictionary() (in module smact) eneg_mulliken() (in module smact.properties) eneg_states_test() (in module smact.screening) eneg_states_test_threshold() (in module smact.screening) epistemic_std (smact.property_prediction.base_predictor.PredictionResult attribute), [1] F fcc() (in module smact.lattice_parameters) fidelity (smact.property_prediction.base_predictor.BasePropertyPredictor attribute) filter() (smact.utils.oxidation.ICSD24OxStatesFilter method) float_or_None() (in module smact.data_loader) formula (smact.screening.SmactFilterOutputs attribute) formula_maker() (in module smact.utils.composition) from_checkpoint() (smact.property_prediction.roost.predictor.RoostPropertyPredictor class method) from_file() (smact.structure_prediction.structure.SmactStructure static method) from_json() (smact.structure_prediction.mutation.CationMutator static method) from_mp() (smact.structure_prediction.structure.SmactStructure static method) from_poscar() (smact.structure_prediction.structure.SmactStructure static method) from_py_struct() (smact.structure_prediction.structure.SmactStructure static method) G gen_lambda() (smact.structure_prediction.probability_models.SubstitutionModel method) generate_composition_with_smact() (in module smact.utils.crystal_space.generate_composition_with_smact) generate_composition_with_smact_custom() (in module smact.utils.crystal_space.generate_composition_with_smact) get_available_models() (in module smact.property_prediction.registry) get_cache_size() (in module smact.property_prediction.io) get_d_block_element_fraction() (in module smact.metallicity) get_default_model() (in module smact.property_prediction.registry) get_distinct_metal_count() (in module smact.metallicity) get_dopants() (smact.dopant_prediction.doper.Doper method) get_element_fraction() (in module smact.metallicity) get_included_species() (smact.oxidation_states.OxidationStateProbabilityFinder method) get_inequivalent_sites() (in module smact.distorter) get_lambda() (smact.structure_prediction.mutation.CationMutator method) get_lambdas() (smact.structure_prediction.mutation.CationMutator method) get_metal_fraction() (in module smact.metallicity) get_pauling_test_mismatch() (in module smact.metallicity) get_property_description() (in module smact.property_prediction.registry) get_property_fidelities() (in module smact.property_prediction.registry) get_property_unit() (in module smact.property_prediction.registry) get_sg() (in module smact.distorter) get_sign() (in module smact.structure_prediction.utilities) get_spec_strs() (smact.structure_prediction.structure.SmactStructure method) get_species_list() (smact.utils.oxidation.ICSD24OxStatesFilter method) get_species_occurrences_df() (smact.utils.oxidation.ICSD24OxStatesFilter method) get_structs() (smact.structure_prediction.database.StructureDB method) get_supported_properties() (in module smact.property_prediction.registry) get_with_species() (smact.structure_prediction.database.StructureDB method) H has_species() (smact.structure_prediction.structure.SmactStructure method) hcp() (in module smact.lattice_parameters) HHI_p (smact.Element attribute) hhi_p (smact.Element property) HHI_r (smact.Element attribute) hhi_r (smact.Element property) I ICSD24FilterConfig (class in smact.screening) ICSD24OxStatesFilter (class in smact.utils.oxidation) include_zero (smact.screening.ICSD24FilterConfig attribute), [1] ionpot (smact.Element attribute) L Lattice (class in smact.lattice) lattices_are_same() (in module smact) list_cached_models() (in module smact.property_prediction.io) load_checkpoint() (in module smact.property_prediction.io) load_model_files() (in module smact.property_prediction.io) local_path (smact.property_prediction.io.RemoteFile attribute) lookup_element_data() (in module smact.data_loader) lookup_element_hhis() (in module smact.data_loader) lookup_element_magpie_data() (in module smact.data_loader) lookup_element_oxidation_states() (in module smact.data_loader) lookup_element_oxidation_states_custom() (in module smact.data_loader) lookup_element_oxidation_states_icsd() (in module smact.data_loader) lookup_element_oxidation_states_icsd24() (in module smact.data_loader) lookup_element_oxidation_states_sp() (in module smact.data_loader) lookup_element_oxidation_states_wiki() (in module smact.data_loader) lookup_element_shannon_radius_data() (in module smact.data_loader) lookup_element_shannon_radius_data_extendedML() (in module smact.data_loader) lookup_element_sse2015_data() (in module smact.data_loader) lookup_element_sse_data() (in module smact.data_loader) lookup_element_sse_pauling_data() (in module smact.data_loader) lookup_element_valence_data() (in module smact.data_loader) M make_substitution() (in module smact.distorter) mass (smact.Element attribute) melting_t (smact.Element property) MeltingT (smact.Element attribute) mendeleev (smact.Element attribute) metadata (smact.property_prediction.base_predictor.BasePropertyPredictor property) metallicity_score() (in module smact.metallicity) ml_rep_generator() (in module smact.screening) model (smact.property_prediction.base_predictor.BasePropertyPredictor attribute) model_exists() (in module smact.property_prediction.registry) model_name (smact.property_prediction.base_predictor.BasePropertyPredictor attribute) (smact.property_prediction.io.RemoteFile attribute) model_path (smact.property_prediction.base_predictor.BasePropertyPredictor attribute) module smact smact.builder smact.data_loader smact.distorter smact.dopant_prediction.doper smact.lattice smact.lattice_parameters smact.metallicity smact.oxidation_states smact.properties smact.property_prediction.base_predictor smact.property_prediction.config smact.property_prediction.convenience smact.property_prediction.io smact.property_prediction.registry smact.property_prediction.roost.predictor smact.screening smact.structure_prediction.database smact.structure_prediction.mutation smact.structure_prediction.prediction smact.structure_prediction.probability_models smact.structure_prediction.structure smact.structure_prediction.utilities smact.utils.composition smact.utils.crystal_space.generate_composition_with_smact smact.utils.crystal_space.plot_embedding smact.utils.oxidation N name (smact.Element attribute) nary_predict_structs() (smact.structure_prediction.prediction.StructurePredictor method) neutral_ratios() (in module smact) neutral_ratios_iter() (in module smact) num_valence (smact.Element attribute) num_valence_modified (smact.Element attribute) number (smact.Element attribute) O ordered_elements() (in module smact) ox_states_df (smact.utils.oxidation.ICSD24OxStatesFilter attribute) oxidation_states (smact.Element attribute) oxidation_states_custom (smact.Element attribute) oxidation_states_icsd16 (smact.Element attribute) oxidation_states_icsd24 (smact.Element attribute) oxidation_states_smact14 (smact.Element attribute) oxidation_states_sp (smact.Element attribute) oxidation_states_wiki (smact.Element attribute) OxidationStateProbabilityFinder (class in smact.oxidation_states) P pair_corr() (smact.structure_prediction.mutation.CationMutator method) pair_probability() (smact.oxidation_states.OxidationStateProbabilityFinder method) parse_formula() (in module smact.utils.composition) parse_model_name() (in module smact.property_prediction.registry) parse_mprest() (in module smact.structure_prediction.database) parse_spec() (in module smact.structure_prediction.utilities) pauling_eneg (smact.Element attribute) pauling_test() (in module smact.screening) plot_dopants() (smact.dopant_prediction.doper.Doper method) plot_reducers_embeddings() (in module smact.utils.crystal_space.plot_embedding) predict() (smact.property_prediction.base_predictor.BasePropertyPredictor method) (smact.property_prediction.roost.predictor.RoostPropertyPredictor method) predict_band_gap() (in module smact.property_prediction.convenience) predict_structs() (smact.structure_prediction.prediction.StructurePredictor method) PredictionResult (class in smact.property_prediction.base_predictor) predictions (smact.property_prediction.base_predictor.PredictionResult attribute), [1] property_name (smact.property_prediction.base_predictor.BasePropertyPredictor attribute) R RadiusModel (class in smact.structure_prediction.probability_models) reduced_formula() (smact.structure_prediction.structure.SmactStructure method) RemoteFile (class in smact.property_prediction.io) rocksalt() (in module smact.lattice_parameters) RoostPropertyPredictor (class in smact.property_prediction.roost.predictor) S same_spec_cond_probs() (smact.structure_prediction.mutation.CationMutator method) same_spec_probs() (smact.structure_prediction.mutation.CationMutator method) save_checkpoint() (in module smact.property_prediction.io) Site (class in smact.lattice) smact module smact.builder module smact.data_loader module smact.distorter module smact.dopant_prediction.doper module smact.lattice module smact.lattice_parameters module smact.metallicity module smact.oxidation_states module smact.properties module smact.property_prediction.base_predictor module smact.property_prediction.config module smact.property_prediction.convenience module smact.property_prediction.io module smact.property_prediction.registry module smact.property_prediction.roost.predictor module smact.screening module smact.structure_prediction.database module smact.structure_prediction.mutation module smact.structure_prediction.prediction module smact.structure_prediction.probability_models module smact.structure_prediction.structure module smact.structure_prediction.utilities module smact.utils.composition module smact.utils.crystal_space.generate_composition_with_smact module smact.utils.crystal_space.plot_embedding module smact.utils.oxidation module smact_filter() (in module smact.screening) smact_validity() (in module smact.screening) SmactFilterOutputs (class in smact.screening) SmactStructure (class in smact.structure_prediction.structure) Species (class in smact) SSE (smact.Element attribute) sse (smact.Element property) sse_pauling (smact.Element property) SSEPauling (smact.Element attribute) StructureDB (class in smact.structure_prediction.database) StructurePredictor (class in smact.structure_prediction.prediction) stuffed_wurtzite() (in module smact.lattice_parameters) sub_prob() (smact.structure_prediction.mutation.CationMutator method) (smact.structure_prediction.probability_models.RadiusModel method) (smact.structure_prediction.probability_models.SubstitutionModel method) sub_probs() (smact.structure_prediction.mutation.CationMutator method) SubstitutionModel (class in smact.structure_prediction.probability_models) supported_properties (smact.property_prediction.base_predictor.BasePropertyPredictor property) (smact.property_prediction.roost.predictor.RoostPropertyPredictor property) symbol (smact.Element attribute) T to_dict() (smact.property_prediction.base_predictor.PredictionResult method) to_table (smact.dopant_prediction.doper.Doper property) U unary_substitute() (smact.structure_prediction.mutation.CationMutator method) uncertainties (smact.property_prediction.base_predictor.PredictionResult attribute), [1] unit (smact.property_prediction.base_predictor.PredictionResult attribute), [1] unparse_spec() (in module smact.structure_prediction.utilities) update_layout() (in module smact.utils.crystal_space.plot_embedding) uri (smact.property_prediction.io.RemoteFile attribute) V valence_electron_count() (in module smact.properties) W write() (smact.utils.oxidation.ICSD24OxStatesFilter method) wurtzite() (in module smact.builder) (in module smact.lattice_parameters) Z zincblende() (in module smact.lattice_parameters)
