Index

A

ActiveLearning (class in chemml.optimization) add_element() (chemml.chem.magpie_python.PRDFAttributeGenerator method) add_elemental_pair_properties() (chemml.chem.magpie_python.ElementPairPropertyAttributeGenerator method) add_elemental_pair_property() (chemml.chem.magpie_python.ElementPairPropertyAttributeGenerator method) add_elemental_properties() (chemml.chem.magpie_python.APRDFAttributeGenerator method) (chemml.chem.magpie_python.ElementalPropertyAttributeGenerator method) (chemml.chem.magpie_python.LocalPropertyDifferenceAttributeGenerator method) add_elemental_property() (chemml.chem.magpie_python.APRDFAttributeGenerator method) (chemml.chem.magpie_python.ElementalPropertyAttributeGenerator method) (chemml.chem.magpie_python.LocalPropertyDifferenceAttributeGenerator method)

add_p_norm() (chemml.chem.magpie_python.StoichiometricAttributeGenerator method) add_p_norms() (chemml.chem.magpie_python.StoichiometricAttributeGenerator method) add_shell() (chemml.chem.magpie_python.LocalPropertyDifferenceAttributeGenerator method) add_shells() (chemml.chem.magpie_python.LocalPropertyDifferenceAttributeGenerator method) APEAttributeGenerator (class in chemml.chem.magpie_python) APRDFAttributeGenerator (class in chemml.chem.magpie_python) atom_features() (in module chemml.chem)

B

BagofBonds (class in chemml.chem) bond_features() (in module chemml.chem)

build() (chemml.models.NeuralGraphHidden method) (chemml.models.NeuralGraphOutput method)

C

call() (chemml.models.NeuralGraphHidden method) (chemml.models.NeuralGraphOutput method) ChargeDependentAttributeGenerator (class in chemml.chem.magpie_python) ChemicalOrderingAttributeGenerator (class in chemml.chem.magpie_python) chemml.chem module chemml.chem.magpie_python module chemml.datasets module chemml.initialization module chemml.models module chemml.optimization module chemml.preprocessing module chemml.visualization module

clear_element_list() (chemml.chem.magpie_python.PRDFAttributeGenerator method) clear_elemental_properties() (chemml.chem.magpie_python.APRDFAttributeGenerator method) (chemml.chem.magpie_python.LocalPropertyDifferenceAttributeGenerator method) clear_p_norms() (chemml.chem.magpie_python.StoichiometricAttributeGenerator method) clear_representations() (chemml.chem.magpie_python.CrystalStructureEntry method) clear_shells() (chemml.chem.magpie_python.LocalPropertyDifferenceAttributeGenerator method) combine_compositions() (chemml.chem.magpie_python.CompositionEntry method) CompositionEntry (class in chemml.chem.magpie_python) compute_APE() (chemml.chem.magpie_python.APEAttributeGenerator class method) compute_cluster_compositions() (chemml.chem.magpie_python.APEAttributeGenerator class method) compute_composition() (chemml.chem.magpie_python.CrystalStructureEntry method) compute_output_shape() (chemml.models.NeuralGraphHidden method) (chemml.models.NeuralGraphOutput method) compute_voronoi_tessellation() (chemml.chem.magpie_python.CrystalStructureEntry method) concat_dataframes() (chemml.chem.CoulombMatrix static method) concat_mol_features() (chemml.chem.BagofBonds method) ConstantColumns() (in module chemml.preprocessing) CoordinationNumberAttributeGenerator (class in chemml.chem.magpie_python) CoulombMatrix (class in chemml.chem) CoulombMatrixAttributeGenerator (class in chemml.chem.magpie_python) CrystalStructureEntry (class in chemml.chem.magpie_python)

D

decorator (class in chemml.visualization) deposit() (chemml.optimization.ActiveLearning method)

determine_optimal_APE() (chemml.chem.magpie_python.APEAttributeGenerator class method) Dragon (class in chemml.chem)

E

EffectiveCoordinationNumberAttributeGenerator (class in chemml.chem.magpie_python) ElementalPropertyAttributeGenerator (class in chemml.chem.magpie_python)

ElementFractionAttributeGenerator (class in chemml.chem.magpie_python) ElementPairPropertyAttributeGenerator (class in chemml.chem.magpie_python)

F

find_efficiently_packed_clusters() (chemml.chem.magpie_python.APEAttributeGenerator class method) fit() (chemml.initialization.SaveFile method) (chemml.initialization.Split method) (chemml.visualization.decorator method)

G

GCLPAttributeGenerator (class in chemml.chem.magpie_python) generate_features() (chemml.chem.magpie_python.APEAttributeGenerator method) (chemml.chem.magpie_python.APRDFAttributeGenerator method) (chemml.chem.magpie_python.ChargeDependentAttributeGenerator method) (chemml.chem.magpie_python.ChemicalOrderingAttributeGenerator method) (chemml.chem.magpie_python.CoordinationNumberAttributeGenerator method) (chemml.chem.magpie_python.CoulombMatrixAttributeGenerator method) (chemml.chem.magpie_python.EffectiveCoordinationNumberAttributeGenerator method) (chemml.chem.magpie_python.ElementalPropertyAttributeGenerator method) (chemml.chem.magpie_python.ElementFractionAttributeGenerator method) (chemml.chem.magpie_python.ElementPairPropertyAttributeGenerator method) (chemml.chem.magpie_python.GCLPAttributeGenerator method) (chemml.chem.magpie_python.IonicCompoundProximityAttributeGenerator method) (chemml.chem.magpie_python.IonicityAttributeGenerator method) (chemml.chem.magpie_python.LatticeSimilarityAttributeGenerator method) (chemml.chem.magpie_python.LocalPropertyDifferenceAttributeGenerator method) (chemml.chem.magpie_python.MeredigAttributeGenerator method) (chemml.chem.magpie_python.PackingEfficiencyAttributeGenerator method) (chemml.chem.magpie_python.PRDFAttributeGenerator method) (chemml.chem.magpie_python.StoichiometricAttributeGenerator method) (chemml.chem.magpie_python.StructuralHeterogeneityAttributeGenerator method) (chemml.chem.magpie_python.ValenceShellAttributeGenerator method) (chemml.chem.magpie_python.YangOmegaAttributeGenerator method)

GeneticAlgorithm (class in chemml.optimization) get_atom_properties() (chemml.chem.magpie_python.LocalPropertyDifferenceAttributeGenerator method) (chemml.chem.magpie_python.LocalPropertyVarianceAttributeGenerator method) get_closest_compositions() (chemml.chem.magpie_python.APEAttributeGenerator method) get_cluster_range() (chemml.chem.magpie_python.APEAttributeGenerator class method) get_config() (chemml.models.NeuralGraphHidden method) (chemml.models.NeuralGraphOutput method) get_element_fraction() (chemml.chem.magpie_python.CompositionEntry method) get_element_fractions() (chemml.chem.magpie_python.CompositionEntry method) get_element_ids() (chemml.chem.magpie_python.CompositionEntry method) get_element_names() (chemml.chem.magpie_python.CompositionEntry method) get_model() (chemml.models.MLP method) get_name() (chemml.chem.magpie_python.CrystalStructureEntry method) get_structure() (chemml.chem.magpie_python.CrystalStructureEntry method) get_target_layer() (chemml.optimization.ActiveLearning method)

H

hist (class in chemml.visualization)

hydrogens() (chemml.chem.Molecule method)

I

ignore() (chemml.optimization.ActiveLearning method) import_composition_list() (chemml.chem.magpie_python.CompositionEntry class method) import_structures_list() (chemml.chem.magpie_python.CrystalStructureEntry class method)

import_values_list() (chemml.chem.magpie_python.CompositionEntry class method) initialize() (chemml.optimization.ActiveLearning method) IonicCompoundProximityAttributeGenerator (class in chemml.chem.magpie_python) IonicityAttributeGenerator (class in chemml.chem.magpie_python)

L

LatticeSimilarityAttributeGenerator (class in chemml.chem.magpie_python) load() (chemml.models.MLP method) load_cep_homo() (in module chemml.datasets) load_comp_energy() (in module chemml.datasets) load_crystal_structures() (in module chemml.datasets) load_lookup_data() (chemml.chem.magpie_python.ElementalPropertyAttributeGenerator method)

load_organic_density() (in module chemml.datasets) load_pair_lookup_data() (chemml.chem.magpie_python.ElementPairPropertyAttributeGenerator method) load_sparse() (chemml.chem.RDKitFingerprint method) load_xyz_polarizability() (in module chemml.datasets) LocalPropertyDifferenceAttributeGenerator (class in chemml.chem.magpie_python) LocalPropertyVarianceAttributeGenerator (class in chemml.chem.magpie_python)

M

matplotlib_font() (chemml.visualization.decorator method) mean_abs_dev() (chemml.chem.magpie_python.EffectiveCoordinationNumberAttributeGenerator method) MeredigAttributeGenerator (class in chemml.chem.magpie_python) MissingValues() (in module chemml.preprocessing) MLP (class in chemml.models) module chemml.chem chemml.chem.magpie_python chemml.datasets chemml.initialization chemml.models chemml.optimization chemml.preprocessing chemml.visualization

Molecule (class in chemml.chem)

N

NeuralGraphHidden (class in chemml.models) NeuralGraphOutput (class in chemml.models)

num_atom_features() (in module chemml.chem) num_bond_features() (in module chemml.chem)

O

Outliers() (in module chemml.preprocessing)

P

PackingEfficiencyAttributeGenerator (class in chemml.chem.magpie_python) parse_composition() (chemml.chem.magpie_python.CompositionEntry method) parse_element_amounts() (chemml.chem.magpie_python.CompositionEntry method)

plot() (chemml.visualization.hist method) (chemml.visualization.scatter2D method) PRDFAttributeGenerator (class in chemml.chem.magpie_python) print_number() (chemml.chem.magpie_python.CompositionEntry class method)

R

random_search() (chemml.optimization.ActiveLearning method) RDKitFingerprint (class in chemml.chem) read() (chemml.initialization.XYZreader method) remove_elemental_pair_properties() (chemml.chem.magpie_python.ElementPairPropertyAttributeGenerator method) remove_elemental_pair_property() (chemml.chem.magpie_python.ElementPairPropertyAttributeGenerator method) remove_elemental_properties() (chemml.chem.magpie_python.ElementalPropertyAttributeGenerator method) (chemml.chem.magpie_python.LocalPropertyDifferenceAttributeGenerator method)

remove_elemental_property() (chemml.chem.magpie_python.ElementalPropertyAttributeGenerator method) (chemml.chem.magpie_python.LocalPropertyDifferenceAttributeGenerator method) replace_elements() (chemml.chem.magpie_python.CrystalStructureEntry method) represent() (chemml.chem.BagofBonds method) (chemml.chem.CoulombMatrix method) (chemml.chem.Dragon method) (chemml.chem.RDKitFingerprint method)

S

save() (chemml.models.MLP method) (chemml.visualization.SavePlot method) SaveFile (class in chemml.initialization) SavePlot (class in chemml.visualization) scatter2D (class in chemml.visualization) search() (chemml.optimization.ActiveLearning method) (chemml.optimization.GeneticAlgorithm method) set_composition() (chemml.chem.magpie_python.CompositionEntry method) set_count_phases() (chemml.chem.magpie_python.GCLPAttributeGenerator method) set_cut_off_distance() (chemml.chem.magpie_python.APRDFAttributeGenerator method) (chemml.chem.magpie_python.PRDFAttributeGenerator method) set_elements() (chemml.chem.magpie_python.PRDFAttributeGenerator method) set_max_formula_unit() (chemml.chem.magpie_python.IonicCompoundProximityAttributeGenerator method) set_n_eigenvalues() (chemml.chem.magpie_python.CoulombMatrixAttributeGenerator method)

set_n_nearest_to_eval() (chemml.chem.magpie_python.APEAttributeGenerator method) set_n_points() (chemml.chem.magpie_python.PRDFAttributeGenerator method) set_num_points() (chemml.chem.magpie_python.APRDFAttributeGenerator method) set_packing_threshold() (chemml.chem.magpie_python.APEAttributeGenerator method) set_phases() (chemml.chem.magpie_python.GCLPAttributeGenerator method) set_radius_property() (chemml.chem.magpie_python.APEAttributeGenerator method) set_shells() (chemml.chem.magpie_python.ChemicalOrderingAttributeGenerator method) set_smoothing_parameter() (chemml.chem.magpie_python.APRDFAttributeGenerator method) set_weighted() (chemml.chem.magpie_python.ChemicalOrderingAttributeGenerator method) sort_and_normalize() (chemml.chem.magpie_python.CompositionEntry method) Split (class in chemml.initialization) StoichiometricAttributeGenerator (class in chemml.chem.magpie_python) store_sparse() (chemml.chem.RDKitFingerprint method) StructuralHeterogeneityAttributeGenerator (class in chemml.chem.magpie_python)

T

tensorise_molecules() (in module chemml.chem) to_inchi() (chemml.chem.Molecule method) to_mol2() (chemml.chem.Molecule method) to_smarts() (chemml.chem.Molecule method)

to_smiles() (chemml.chem.Molecule method) to_xyz() (chemml.chem.Molecule method) transfer() (chemml.models.TransferLearning method) TransferLearning (class in chemml.models)

V

ValenceShellAttributeGenerator (class in chemml.chem.magpie_python)

visualize() (chemml.chem.Molecule method) (chemml.optimization.ActiveLearning method)

X

XYZ (class in chemml.chem)

XYZreader (class in chemml.initialization)

Y

YangOmegaAttributeGenerator (class in chemml.chem.magpie_python)