Index

B

blocks.compressors module, [1] blocks.expansioners module, [1] blocks.grouping module, [1]

blocks.miscellaneous module, [1] blocks.purifiers module, [1]

C

check_clebsch_gordan() (in module nice.clebsch_gordan) check_if_all_fitted() (in module blocks.grouping), [1] (in module nice.blocks.grouping) ClebschGordan (class in nice.clebsch_gordan) convert_rascal_coefficients() (in module nice.rascal_coefficients) copy_coefs() (in module nice.rascal_coefficients)

copy_parallel() (in module nice.packing) CovariantsIndividualPurifier (class in blocks.purifiers), [1] (class in nice.blocks.purifiers) CovariantsPurifier (class in blocks.purifiers), [1] (class in nice.blocks.purifiers) CovariantsPurifierBoth (class in blocks.purifiers), [1] (class in nice.blocks.purifiers)

D

Data (class in nice.nice_utilities) do_partial_expansion() (in module nice.nice_utilities) do_partial_expansion_covariants() (in module nice.nice_utilities)

do_partial_expansion_invariants() (in module nice.nice_utilities) do_pca_step() (in module nice.contracted_pca) do_sign_covariant_pca() (in module nice.contracted_pca)

F

fit() (blocks.compressors.IndividualLambdaPCAs method), [1] (blocks.compressors.IndividualLambdaPCAsBoth method), [1] (blocks.compressors.InvariantsPCA method), [1] (blocks.expansioners.ThresholdExpansioner method), [1] (blocks.grouping.StandardBlock method), [1] (blocks.grouping.StandardSequence method), [1] (blocks.miscellaneous.InitialScaler method), [1] (blocks.purifiers.CovariantsIndividualPurifier method), [1] (blocks.purifiers.CovariantsPurifier method), [1] (blocks.purifiers.CovariantsPurifierBoth method), [1] (blocks.purifiers.InvariantsPurifier method), [1] (nice.blocks.compressors.IndividualLambdaPCAs method) (nice.blocks.compressors.IndividualLambdaPCAsBoth method) (nice.blocks.compressors.InvariantsPCA method) (nice.blocks.expansioners.ThresholdExpansioner method) (nice.blocks.grouping.StandardBlock method) (nice.blocks.grouping.StandardSequence method) (nice.blocks.miscellaneous.InitialScaler method) (nice.blocks.purifiers.CovariantsIndividualPurifier method) (nice.blocks.purifiers.CovariantsPurifier method) (nice.blocks.purifiers.CovariantsPurifierBoth method) (nice.blocks.purifiers.InvariantsPurifier method) (nice.unrolling_individual_pca.UnrollingIndividualPCA method) (nice.unrolling_pca.UnrollingPCA method)

fit_transform() (blocks.compressors.InvariantsPCA method), [1] (nice.blocks.compressors.InvariantsPCA method) (nice.unrolling_individual_pca.UnrollingIndividualPCA method) (nice.unrolling_pca.UnrollingPCA method)

G

get_all_species() (in module nice.utilities) (in module utilities) get_amplitude() (nice.nice_utilities.Data static method) get_amplitudes() (nice.nice_utilities.Data method) get_compositional_features() (in module nice.utilities) (in module utilities) get_importances() (blocks.compressors.IndividualLambdaPCAs method), [1] (nice.blocks.compressors.IndividualLambdaPCAs method) get_intermediate_shapes() (blocks.grouping.StandardBlock method), [1] (blocks.grouping.StandardSequence method), [1] (nice.blocks.grouping.StandardBlock method) (nice.blocks.grouping.StandardSequence method) get_invariants() (nice.nice_utilities.Data method)

get_num_fit() (in module blocks.compressors), [1] (in module nice.blocks.compressors) get_placing() (in module nice.nice_utilities) get_rascal_coefficients() (in module nice.rascal_coefficients) get_rascal_coefficients_stared() (in module nice.rascal_coefficients) get_signs() (in module nice.unrolling_pca) get_single() (in module nice.clebsch_gordan) get_size_invariants() (in module nice.nice_utilities) get_sizes() (in module nice.nice_utilities) get_sizes_covariants() (in module nice.nice_utilities) get_spherical_expansion() (in module nice.utilities) (in module utilities) get_thresholded_tasks() (in module nice.thresholding)

I

IndividualLambdaPCAs (class in blocks.compressors), [1] (class in nice.blocks.compressors) IndividualLambdaPCAsBoth (class in blocks.compressors), [1] (class in nice.blocks.compressors) InitialScaler (class in blocks.miscellaneous), [1] (class in nice.blocks.miscellaneous) InitialTransformer (class in blocks.miscellaneous), [1] (class in nice.blocks.miscellaneous) InvariantsPCA (class in blocks.compressors), [1] (class in nice.blocks.compressors) InvariantsPurifier (class in blocks.purifiers), [1] (class in nice.blocks.purifiers) is_fitted() (blocks.compressors.IndividualLambdaPCAs method), [1] (blocks.compressors.IndividualLambdaPCAsBoth method), [1] (blocks.compressors.InvariantsPCA method), [1] (blocks.expansioners.ThresholdExpansioner method), [1] (blocks.grouping.StandardBlock method), [1] (blocks.grouping.StandardSequence method), [1] (blocks.miscellaneous.InitialScaler method), [1] (blocks.miscellaneous.InitialTransformer method), [1] (blocks.miscellaneous.ParityDefinitionChanger method), [1] (blocks.purifiers.CovariantsIndividualPurifier method), [1] (blocks.purifiers.CovariantsPurifier method), [1] (blocks.purifiers.CovariantsPurifierBoth method), [1] (blocks.purifiers.InvariantsPurifier method), [1] (nice.blocks.compressors.IndividualLambdaPCAs method) (nice.blocks.compressors.IndividualLambdaPCAsBoth method) (nice.blocks.compressors.InvariantsPCA method) (nice.blocks.expansioners.ThresholdExpansioner method) (nice.blocks.grouping.StandardBlock method) (nice.blocks.grouping.StandardSequence method) (nice.blocks.miscellaneous.InitialScaler method) (nice.blocks.miscellaneous.InitialTransformer method) (nice.blocks.miscellaneous.ParityDefinitionChanger method) (nice.blocks.purifiers.CovariantsIndividualPurifier method) (nice.blocks.purifiers.CovariantsPurifier method) (nice.blocks.purifiers.CovariantsPurifierBoth method) (nice.blocks.purifiers.InvariantsPurifier method)

M

make_structural_features() (in module nice.utilities) (in module utilities) module blocks.compressors, [1] blocks.expansioners, [1] blocks.grouping, [1] blocks.miscellaneous, [1] blocks.purifiers, [1] nice nice.blocks nice.blocks.compressors nice.blocks.expansioners nice.blocks.grouping nice.blocks.miscellaneous nice.blocks.purifiers nice.clebsch_gordan nice.contracted_pca nice.nice_utilities nice.packing nice.rascal_coefficients nice.thresholding nice.unrolling_individual_pca nice.unrolling_pca nice.utilities utilities

N

nice module nice.blocks module nice.blocks.compressors module nice.blocks.expansioners module nice.blocks.grouping module nice.blocks.miscellaneous module nice.blocks.purifiers module nice.clebsch_gordan module

nice.contracted_pca module nice.nice_utilities module nice.packing module nice.rascal_coefficients module nice.thresholding module nice.unrolling_individual_pca module nice.unrolling_pca module nice.utilities module

P

pack_dense() (in module nice.packing) (in module nice.unrolling_pca) ParityDefinitionChanger (class in blocks.miscellaneous), [1] (class in nice.blocks.miscellaneous)

process_contiguousness() (in module nice.nice_utilities) process_input() (blocks.compressors.InvariantsPCA method), [1] (nice.blocks.compressors.InvariantsPCA method) process_structures() (in module nice.rascal_coefficients)

S

split_by_central_specie() (in module nice.rascal_coefficients) StandardBlock (class in blocks.grouping), [1] (class in nice.blocks.grouping)

StandardSequence (class in blocks.grouping), [1] (class in nice.blocks.grouping) subtract_parallel() (in module nice.packing)

T

ThresholdExpansioner (class in blocks.expansioners), [1] (class in nice.blocks.expansioners) transform() (blocks.compressors.IndividualLambdaPCAs method), [1] (blocks.compressors.IndividualLambdaPCAsBoth method), [1] (blocks.compressors.InvariantsPCA method), [1] (blocks.expansioners.ThresholdExpansioner method), [1] (blocks.grouping.StandardBlock method), [1] (blocks.grouping.StandardSequence method), [1] (blocks.miscellaneous.InitialScaler method), [1] (blocks.miscellaneous.InitialTransformer method), [1] (blocks.miscellaneous.ParityDefinitionChanger method), [1] (blocks.purifiers.CovariantsIndividualPurifier method), [1] (blocks.purifiers.CovariantsPurifier method), [1] (blocks.purifiers.CovariantsPurifierBoth method), [1] (blocks.purifiers.InvariantsPurifier method), [1] (nice.blocks.compressors.IndividualLambdaPCAs method) (nice.blocks.compressors.IndividualLambdaPCAsBoth method) (nice.blocks.compressors.InvariantsPCA method) (nice.blocks.expansioners.ThresholdExpansioner method) (nice.blocks.grouping.StandardBlock method) (nice.blocks.grouping.StandardSequence method) (nice.blocks.miscellaneous.InitialScaler method) (nice.blocks.miscellaneous.InitialTransformer method) (nice.blocks.miscellaneous.ParityDefinitionChanger method) (nice.blocks.purifiers.CovariantsIndividualPurifier method) (nice.blocks.purifiers.CovariantsPurifier method) (nice.blocks.purifiers.CovariantsPurifierBoth method) (nice.blocks.purifiers.InvariantsPurifier method) (nice.unrolling_individual_pca.UnrollingIndividualPCA method) (nice.unrolling_pca.UnrollingPCA method)

transform_sequentially() (in module nice.utilities) (in module utilities)

U

unite_parallel() (in module nice.packing) unpack_dense() (in module nice.packing) (in module nice.unrolling_pca)

UnrollingIndividualPCA (class in nice.unrolling_individual_pca) UnrollingPCA (class in nice.unrolling_pca) utilities module