calorine
2.0
Main
Installation
Credits
Tutorials
Using the ASE calculators
Accessing NEP descriptors
Inspection of a NEP model
Descriptor space analysis
Structure relaxation
Phonon properties
Elastic properties
Thermal conductivity from BTE
Function reference
ASE calculators
GPUMD IO
NEP interface
Additional functions
Backmatter
Index
calorine
gitlab
|
materialsmodeling.org
Index
A
|
C
|
F
|
G
|
L
|
M
|
N
|
Q
|
R
|
S
|
T
|
V
|
W
|
Z
A
analyze_data() (in module calorine.tools)
angular_cutoff (calorine.nep.model.Model attribute)
angular_descriptor_weights (calorine.nep.model.Model attribute)
ann_parameters (calorine.nep.model.Model attribute)
C
calorine.gpumd
module
calorine.nep
module
calorine.tools
module
command (calorine.calculators.GPUNEP attribute)
CPUNEP (class in calorine.calculators)
Credits
F
Function reference
Calculators
GPUMD IO
NEP interface
Tools
G
get_autocorrelation_function() (in module calorine.tools)
get_correlation_length() (in module calorine.tools)
get_descriptors() (in module calorine.nep)
get_dipole() (in module calorine.nep)
get_dipole_gradient() (in module calorine.nep)
get_elastic_stiffness_tensor() (in module calorine.tools)
get_error_estimate() (in module calorine.tools)
get_force_constants() (in module calorine.tools)
get_latent_space() (in module calorine.nep)
get_parity_data() (in module calorine.nep)
get_polarizability() (in module calorine.nep)
get_potential_forces_and_virials() (in module calorine.nep)
get_rtc_from_hac() (in module calorine.tools)
GPUNEP (class in calorine.calculators)
L
l_max_3b (calorine.nep.model.Model attribute)
l_max_4b (calorine.nep.model.Model attribute)
l_max_5b (calorine.nep.model.Model attribute)
M
max_neighbors_angular (calorine.nep.model.Model attribute)
max_neighbors_radial (calorine.nep.model.Model attribute)
Model (class in calorine.nep.model)
model_type (calorine.nep.model.Model attribute)
module
calorine.gpumd
calorine.nep
calorine.tools
N
n_ann_parameters (calorine.nep.model.Model attribute)
n_basis_angular (calorine.nep.model.Model attribute)
n_basis_radial (calorine.nep.model.Model attribute)
n_descriptor_angular (calorine.nep.model.Model attribute)
n_descriptor_parameters (calorine.nep.model.Model attribute)
n_descriptor_radial (calorine.nep.model.Model attribute)
n_max_angular (calorine.nep.model.Model attribute)
n_max_radial (calorine.nep.model.Model attribute)
n_neuron (calorine.nep.model.Model attribute)
n_parameters (calorine.nep.model.Model attribute)
Q
q_scaler (calorine.nep.model.Model attribute)
R
radial_cutoff (calorine.nep.model.Model attribute)
radial_descriptor_weights (calorine.nep.model.Model attribute)
read_hac() (in module calorine.gpumd)
read_kappa() (in module calorine.gpumd)
read_loss() (in module calorine.nep)
read_model() (in module calorine.nep)
read_nepfile() (in module calorine.nep)
read_structures() (in module calorine.nep)
read_thermo() (in module calorine.gpumd)
read_xyz() (in module calorine.gpumd)
relax_structure() (in module calorine.tools)
run_custom_md() (calorine.calculators.GPUNEP method)
S
set_atoms() (calorine.calculators.CPUNEP method)
(calorine.calculators.GPUNEP method)
set_directory() (calorine.calculators.GPUNEP method)
setup_training() (in module calorine.nep)
T
types (calorine.nep.model.Model attribute)
V
version (calorine.nep.model.Model attribute)
W
write() (calorine.nep.model.Model method)
write_nepfile() (in module calorine.nep)
write_structures() (in module calorine.nep)
write_xyz() (in module calorine.gpumd)
Z
zbl (calorine.nep.model.Model attribute)
Documentation
v: 2.0
Versions
latest stable release
development version