Index

_

__init__() (dscribe.descriptors.acsf.ACSF method)

A

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

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

C

CellList (class in dscribe.ext) check_atomic_numbers() (dscribe.descriptors.descriptor.Descriptor method) CoulombMatrix (class in dscribe.ext) create() (dscribe.descriptors.descriptor.Descriptor method) (dscribe.ext.ACSFWrapper method) (dscribe.ext.CoulombMatrix method) (dscribe.ext.MBTR method) (dscribe.ext.SOAPGTO method) (dscribe.ext.SOAPPolynomial method) (dscribe.kernels.localsimilaritykernel.LocalSimilarityKernel method)

create_parallel() (dscribe.descriptors.descriptor.Descriptor method)

D

derivatives_analytical() (dscribe.ext.SOAPGTO method) derivatives_numerical() (dscribe.ext.CoulombMatrix method) (dscribe.ext.MBTR method) (dscribe.ext.SOAPGTO method) (dscribe.ext.SOAPPolynomial method) derivatives_parallel() (dscribe.descriptors.descriptor.Descriptor method) Descriptor (class in dscribe.descriptors.descriptor) dscribe module dscribe.core module dscribe.core.lattice module dscribe.core.system module dscribe.descriptors.descriptor 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

extend_system() (in module dscribe.ext)

F

flatten (dscribe.descriptors.descriptor.Descriptor property)

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

G

g3_params (dscribe.ext.ACSFWrapper property) g4_params (dscribe.ext.ACSFWrapper property) g5_params (dscribe.ext.ACSFWrapper property) geometry (dscribe.ext.MBTR property) get_adjacency_list() (in module dscribe.utils.geometry) get_adjacency_matrix() (in module dscribe.utils.geometry) get_atomic_numbers() (dscribe.ext.System method) (in module dscribe.utils.species) get_cartesian_coords() (dscribe.core.lattice.Lattice method) get_cell() (dscribe.ext.System method) get_cell_indices() (dscribe.ext.System 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_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_indices() (dscribe.ext.System method) get_interactive_atoms() (dscribe.ext.System method) get_inverse_distance_matrix() (dscribe.core.system.System method) get_location() (dscribe.ext.MBTR method) get_neighbours_for_index() (dscribe.ext.CellList method) get_neighbours_for_position() (dscribe.ext.CellList method) get_number_of_features() (dscribe.descriptors.descriptor.Descriptor method) (dscribe.ext.MBTR method) get_pairwise_matrix() (dscribe.kernels.localsimilaritykernel.LocalSimilarityKernel method) get_pbc() (dscribe.ext.System method) get_points_in_sphere() (dscribe.core.lattice.Lattice method) get_positions() (dscribe.ext.System method) grid (dscribe.ext.MBTR property)

I

inv_matrix (dscribe.core.lattice.Lattice property)

is1d() (in module dscribe.utils.dimensionality) is2d() (in module dscribe.utils.dimensionality)

K

k (dscribe.ext.MBTR property)

L

Lattice (class in dscribe.core.lattice)

lengths (dscribe.core.lattice.Lattice property) LocalSimilarityKernel (class in dscribe.kernels.localsimilaritykernel)

M

matrix (dscribe.core.lattice.Lattice property) MBTR (class in dscribe.ext) module dscribe dscribe.core dscribe.core.lattice dscribe.core.system dscribe.descriptors.descriptor 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.ext.MBTR property) normalize_gaussians (dscribe.ext.MBTR property)

P

periodic (dscribe.descriptors.descriptor.Descriptor property)

R

rcut (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) SOAPGTO (class in dscribe.ext) SOAPPolynomial (class in dscribe.ext)

sparse (dscribe.descriptors.descriptor.Descriptor property) species (dscribe.ext.MBTR property) species_index_map (dscribe.ext.MBTR property) symbols_to_numbers() (in module dscribe.utils.species) System (class in dscribe.core.system) (class in dscribe.ext) system_stats() (in module dscribe.utils.stats)

T

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

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

W

weighting (dscribe.ext.MBTR property)