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) AverageKernel (class in dscribe.kernels.averagekernel)

C

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.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

Descriptor (class in dscribe.descriptors.descriptor) 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.kernels module dscribe.kernels.averagekernel module dscribe.kernels.localsimilaritykernel module dscribe.kernels.rematchkernel module dscribe.utils 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)

F

flatten() (dscribe.descriptors.descriptor.Descriptor property)

flatten_positions() (dscribe.descriptors.soap.SOAP method) from_atoms() (dscribe.core.system.System static method)

G

g2_params() (dscribe.descriptors.acsf.ACSF property) g3_params() (dscribe.descriptors.acsf.ACSF property) g4_params() (dscribe.descriptors.acsf.ACSF property) g5_params() (dscribe.descriptors.acsf.ACSF 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_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_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_axis() (dscribe.descriptors.mbtr.MBTR method) get_k2_axis() (dscribe.descriptors.mbtr.MBTR method) get_k3_axis() (dscribe.descriptors.mbtr.MBTR 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_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_soap_locals_gto() (dscribe.descriptors.soap.SOAP method) get_soap_locals_poly() (dscribe.descriptors.soap.SOAP method) get_system() (dscribe.descriptors.descriptor.Descriptor method)

I

inv_matrix() (dscribe.core.lattice.Lattice property)

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) 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.kernels dscribe.kernels.averagekernel dscribe.kernels.localsimilaritykernel dscribe.kernels.rematchkernel dscribe.utils dscribe.utils.geometry dscribe.utils.species dscribe.utils.stats

N

normalization() (dscribe.descriptors.lmbtr.LMBTR property) (dscribe.descriptors.mbtr.MBTR property)

P

periodic() (dscribe.descriptors.descriptor.Descriptor property)

R

rcut() (dscribe.descriptors.acsf.ACSF 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_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) 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)