Index

_

__init__() (dscribe.descriptors.acsf.ACSF method) (dscribe.descriptors.coulombmatrix.CoulombMatrix method) (dscribe.descriptors.ewaldsummatrix.EwaldSumMatrix method) (dscribe.descriptors.lmbtr.LMBTR method) (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.sinematrix.SineMatrix method) (dscribe.descriptors.soap.SOAP method)

A

abc (dscribe.core.lattice.Lattice property) ACSF (class in dscribe.descriptors.acsf) ACSFWrapper (class in dscribe.ext)

atomic_numbers (dscribe.ext.ACSFWrapper property) (dscribe.ext.ExtendedSystem property) AverageKernel (class in dscribe.kernels.averagekernel)

C

CellList (class in dscribe.ext) CellListResult (class in dscribe.ext) check_atomic_numbers() (dscribe.descriptors.descriptor.Descriptor method) check_grid() (dscribe.descriptors.mbtr.MBTR method) CoulombMatrix (class in dscribe.descriptors.coulombmatrix) create() (dscribe.descriptors.acsf.ACSF method), [1] (dscribe.descriptors.coulombmatrix.CoulombMatrix method), [1] (dscribe.descriptors.descriptor.Descriptor method) (dscribe.descriptors.elementaldistribution.ElementalDistribution method) (dscribe.descriptors.ewaldsummatrix.EwaldSumMatrix method), [1] (dscribe.descriptors.lmbtr.LMBTR method), [1] (dscribe.descriptors.mbtr.MBTR method), [1] (dscribe.descriptors.sinematrix.SineMatrix method), [1] (dscribe.descriptors.soap.SOAP method), [1] (dscribe.ext.ACSFWrapper method) (dscribe.ext.SOAPGTO method) (dscribe.ext.SOAPPolynomial method) (dscribe.kernels.localsimilaritykernel.LocalSimilarityKernel method)

create_parallel() (dscribe.descriptors.descriptor.Descriptor method) create_single() (dscribe.descriptors.acsf.ACSF method) (dscribe.descriptors.ewaldsummatrix.EwaldSumMatrix method) (dscribe.descriptors.lmbtr.LMBTR method) (dscribe.descriptors.matrixdescriptor.MatrixDescriptor method) (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.soap.SOAP method)

D

derivatives() (dscribe.descriptors.soap.SOAP method) derivatives_analytical() (dscribe.ext.SOAPGTO method) derivatives_numerical() (dscribe.ext.SOAPGTO method) (dscribe.ext.SOAPPolynomial method) derivatives_parallel() (dscribe.descriptors.descriptor.Descriptor method) derivatives_single() (dscribe.descriptors.soap.SOAP method) Descriptor (class in dscribe.descriptors.descriptor) distances (dscribe.ext.CellListResult property) distances_squared (dscribe.ext.CellListResult property) dscribe module dscribe.core module dscribe.core.lattice module dscribe.core.system module dscribe.descriptors module dscribe.descriptors.acsf module dscribe.descriptors.coulombmatrix module dscribe.descriptors.descriptor module dscribe.descriptors.elementaldistribution module dscribe.descriptors.ewaldsummatrix module

dscribe.descriptors.lmbtr module dscribe.descriptors.matrixdescriptor module dscribe.descriptors.mbtr module dscribe.descriptors.sinematrix module dscribe.descriptors.soap module dscribe.ext module dscribe.kernels module dscribe.kernels.averagekernel module dscribe.kernels.localsimilaritykernel module dscribe.kernels.rematchkernel module dscribe.utils module dscribe.utils.dimensionality module dscribe.utils.geometry module dscribe.utils.species module dscribe.utils.stats module

E

ElementalDistribution (class in dscribe.descriptors.elementaldistribution) EwaldSumMatrix (class in dscribe.descriptors.ewaldsummatrix)

extend_system() (in module dscribe.ext) ExtendedSystem (class in dscribe.ext)

F

flatten (dscribe.descriptors.descriptor.Descriptor property)

from_atoms() (dscribe.core.system.System static method)

G

g2_params (dscribe.descriptors.acsf.ACSF property) g3_params (dscribe.descriptors.acsf.ACSF property) (dscribe.ext.ACSFWrapper property) g4_params (dscribe.descriptors.acsf.ACSF property) (dscribe.ext.ACSFWrapper property) g5_params (dscribe.descriptors.acsf.ACSF property) (dscribe.ext.ACSFWrapper property) gaussian_sum() (dscribe.descriptors.elementaldistribution.ElementalDistribution method) get_adjacency_list() (in module dscribe.utils.geometry) get_adjacency_matrix() (in module dscribe.utils.geometry) get_atomic_numbers() (in module dscribe.utils.species) get_axis() (dscribe.descriptors.elementaldistribution.ElementalDistribution method) get_basis_gto() (dscribe.descriptors.soap.SOAP method) get_basis_poly() (dscribe.descriptors.soap.SOAP method) get_cartesian_coords() (dscribe.core.lattice.Lattice method) get_cell_inverse() (dscribe.core.system.System method) get_cutoff_padding() (dscribe.descriptors.soap.SOAP method) get_displacement_tensor() (dscribe.core.system.System method) get_distance_matrix() (dscribe.core.system.System method) get_distance_matrix_within_radius() (dscribe.core.system.System method) get_eigenspectrum() (dscribe.descriptors.matrixdescriptor.MatrixDescriptor method) get_element_occurrence() (dscribe.descriptors.elementaldistribution.ElementalDistribution method) get_extended_system() (in module dscribe.utils.geometry) get_fractional_coords() (dscribe.core.lattice.Lattice method) get_g2_params() (dscribe.ext.ACSFWrapper method) get_global_similarity() (dscribe.kernels.averagekernel.AverageKernel method) (dscribe.kernels.localsimilaritykernel.LocalSimilarityKernel method) (dscribe.kernels.rematchkernel.REMatchKernel method)

get_inverse_distance_matrix() (dscribe.core.system.System method) get_k1() (dscribe.ext.MBTRWrapper method) get_k1_axis() (dscribe.descriptors.mbtr.MBTR method) get_k2() (dscribe.ext.MBTRWrapper method) get_k2_axis() (dscribe.descriptors.mbtr.MBTR method) get_k2_local() (dscribe.ext.MBTRWrapper method) get_k3() (dscribe.ext.MBTRWrapper method) get_k3_axis() (dscribe.descriptors.mbtr.MBTR method) get_k3_local() (dscribe.ext.MBTRWrapper method) get_location() (dscribe.descriptors.lmbtr.LMBTR method) (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.soap.SOAP method) get_matrix() (dscribe.descriptors.coulombmatrix.CoulombMatrix method) (dscribe.descriptors.ewaldsummatrix.EwaldSumMatrix method) (dscribe.descriptors.matrixdescriptor.MatrixDescriptor method) (dscribe.descriptors.sinematrix.SineMatrix method) get_neighbours_for_index() (dscribe.ext.CellList method) get_neighbours_for_position() (dscribe.ext.CellList method) get_number_of_features() (dscribe.descriptors.acsf.ACSF method) (dscribe.descriptors.descriptor.Descriptor method) (dscribe.descriptors.elementaldistribution.ElementalDistribution method) (dscribe.descriptors.lmbtr.LMBTR method) (dscribe.descriptors.matrixdescriptor.MatrixDescriptor method) (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.soap.SOAP method) get_pairwise_matrix() (dscribe.kernels.localsimilaritykernel.LocalSimilarityKernel method) get_points_in_sphere() (dscribe.core.lattice.Lattice method) get_system() (dscribe.descriptors.descriptor.Descriptor method)

I

indices (dscribe.ext.CellListResult property) (dscribe.ext.ExtendedSystem property) init_derivatives_array() (dscribe.descriptors.soap.SOAP method) init_descriptor_array() (dscribe.descriptors.soap.SOAP method)

init_internal_array() (dscribe.descriptors.soap.SOAP method) init_internal_dev_array() (dscribe.descriptors.soap.SOAP method) inv_matrix (dscribe.core.lattice.Lattice property) is1d() (in module dscribe.utils.dimensionality) is2d() (in module dscribe.utils.dimensionality)

K

k1 (dscribe.descriptors.mbtr.MBTR property)

k2 (dscribe.descriptors.mbtr.MBTR property) k3 (dscribe.descriptors.mbtr.MBTR property)

L

Lattice (class in dscribe.core.lattice) lengths (dscribe.core.lattice.Lattice property)

LMBTR (class in dscribe.descriptors.lmbtr) LocalSimilarityKernel (class in dscribe.kernels.localsimilaritykernel)

M

matrix (dscribe.core.lattice.Lattice property) MatrixDescriptor (class in dscribe.descriptors.matrixdescriptor) MBTR (class in dscribe.descriptors.mbtr) MBTRWrapper (class in dscribe.ext) module dscribe dscribe.core dscribe.core.lattice dscribe.core.system dscribe.descriptors dscribe.descriptors.acsf dscribe.descriptors.coulombmatrix dscribe.descriptors.descriptor dscribe.descriptors.elementaldistribution dscribe.descriptors.ewaldsummatrix dscribe.descriptors.lmbtr dscribe.descriptors.matrixdescriptor dscribe.descriptors.mbtr dscribe.descriptors.sinematrix dscribe.descriptors.soap dscribe.ext dscribe.kernels dscribe.kernels.averagekernel dscribe.kernels.localsimilaritykernel dscribe.kernels.rematchkernel dscribe.utils dscribe.utils.dimensionality dscribe.utils.geometry dscribe.utils.species dscribe.utils.stats

N

n_g2 (dscribe.ext.ACSFWrapper property) n_g3 (dscribe.ext.ACSFWrapper property) n_g4 (dscribe.ext.ACSFWrapper property) n_g5 (dscribe.ext.ACSFWrapper property)

n_type_pairs (dscribe.ext.ACSFWrapper property) n_types (dscribe.ext.ACSFWrapper property) normalization (dscribe.descriptors.lmbtr.LMBTR property) (dscribe.descriptors.mbtr.MBTR property)

P

periodic (dscribe.descriptors.descriptor.Descriptor property)

positions (dscribe.ext.ExtendedSystem property) prepare_centers() (dscribe.descriptors.soap.SOAP method)

R

rcut (dscribe.descriptors.acsf.ACSF property) (dscribe.ext.ACSFWrapper property)

reciprocal_lattice (dscribe.core.lattice.Lattice property) reciprocal_lattice_crystallographic (dscribe.core.lattice.Lattice property) REMatchKernel (class in dscribe.kernels.rematchkernel)

S

set_cell() (dscribe.core.system.System method) set_g2_params() (dscribe.ext.ACSFWrapper method) set_pbc() (dscribe.core.system.System method) set_positions() (dscribe.core.system.System method) set_scaled_positions() (dscribe.core.system.System method) SineMatrix (class in dscribe.descriptors.sinematrix) SOAP (class in dscribe.descriptors.soap) SOAPGTO (class in dscribe.ext) SOAPPolynomial (class in dscribe.ext)

sort() (dscribe.descriptors.matrixdescriptor.MatrixDescriptor method) sort_randomly() (dscribe.descriptors.matrixdescriptor.MatrixDescriptor method) sparse (dscribe.descriptors.descriptor.Descriptor property) species (dscribe.descriptors.acsf.ACSF property) (dscribe.descriptors.lmbtr.LMBTR property) (dscribe.descriptors.mbtr.MBTR property) (dscribe.descriptors.soap.SOAP property) symbols_to_numbers() (in module dscribe.utils.species) System (class in dscribe.core.system) system_stats() (in module dscribe.utils.stats)

T

to_cartesian() (dscribe.core.system.System method)

to_scaled() (dscribe.core.system.System method)

Z

zero_pad() (dscribe.descriptors.matrixdescriptor.MatrixDescriptor method)