1.2.x
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Index
Index
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A
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C
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D
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E
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F
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G
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I
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K
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L
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M
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N
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P
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R
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S
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T
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W
_
__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)
Versions
v: 1.2.x
Versions