calorine
2.3.1-2-g90d4e84
Main
Installation
Credits
Tutorials
Using the ASE calculators
Accessing NEP descriptors
Inspection of a NEP model
Descriptor space analysis
Structure generation and NEP training
Structure relaxation
Phonon properties
Elastic properties
Free energy calculations
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_mcmd() (in module calorine.gpumd)
read_model() (in module calorine.nep)
read_nepfile() (in module calorine.nep)
read_runfile() (in module calorine.gpumd)
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_runfile() (in module calorine.gpumd)
write_structures() (in module calorine.nep)
write_xyz() (in module calorine.gpumd)
Z
zbl (calorine.nep.model.Model attribute)
Documentation
v: 2.3.1-2-g90d4e84
Versions
latest stable release
development version