Index

A

analyze_data() (in module calorine.tools) angular_cutoff (calorine.nep.model.Model attribute)

angular_descriptor_weights (calorine.nep.model.Model attribute) angular_typewise_cutoff_factor (calorine.nep.model.Model attribute) ann_parameters (calorine.nep.model.Model attribute)

C

calorine.gpumd module calorine.nep module

calorine.tools module 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_polarizability_gradient() (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) radial_typewise_cutoff_factor (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_thermodynamic_data() (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)

zbl_typewise_cutoff_factor (calorine.nep.model.Model attribute)