Index

_

_add_high_coverage_data() (IR_GEN method) _backprop() (in module jl_spectra_2_structure.neural_network.multilayer_perceptron.BaseMultilayerPerceptron) _compute_loss_grad() (in module jl_spectra_2_structure.neural_network.multilayer_perceptron.BaseMultilayerPerceptron) _coverage_shift() (IR_GEN method) _generate_spectra() (IR_GEN method) _get_balanced_data() (IR_GEN method) _get_coverage_shifted_X() (IR_GEN method) _get_default_cross_validation_path() (CROSS_VALIDATION method) _get_default_cv_indices_path() (CROSS_VALIDATION method)

_get_probabilities() (IR_GEN method) _get_sample_data() (IR_GEN method) _get_state() (CROSS_VALIDATION method) _mixed_lineshape() (IR_GEN method) _perturb_and_shift() (IR_GEN method) _perturb_spectra() (IR_GEN method) _run_NN() (CROSS_VALIDATION method) _scale_and_perturb() (IR_GEN method) _set_ir_gen_class() (CROSS_VALIDATION method) _xyconv() (IR_GEN method)

A

add_noise() (IR_GEN method)

C

Coordination (class in jl_spectra_2_structure.primary_data_creation.coordination)

COVERAGE_SCALING (class in jl_spectra_2_structure.primary_data_creation.dft_2_data) CROSS_VALIDATION (class in jl_spectra_2_structure.cross_validation)

E

explode() (in module jl_spectra_2_structure.primary_data_creation.file_parser)

F

fold() (in module jl_spectra_2_structure.jl_spectra_2_structure)

G

generate_isotope_data() (Primary_DATA method) generate_primary_data() (Primary_DATA method) generate_test_cv_indices() (CROSS_VALIDATION method) get_best_models() (LOAD_CROSS_VALIDATION method) get_charge_files() (VASP_PARSER method) get_coordination_numbers() (Coordination method) get_coverage_parameters() (COVERAGE_SCALING method) get_default_data_paths() (in module jl_spectra_2_structure.jl_spectra_2_structure) get_ensemble_cv() (LOAD_CROSS_VALIDATION method) get_exp_data_path() (in module jl_spectra_2_structure.jl_spectra_2_structure) get_freq_files() (VASP_PARSER method)

get_gcn() (Coordination method) get_keys() (LOAD_CROSS_VALIDATION method) get_max_error() (in module jl_spectra_2_structure.error_metrics) get_NN() (LOAD_CROSS_VALIDATION method) get_NN_ensemble() (LOAD_CROSS_VALIDATION method) get_r2() (in module jl_spectra_2_structure.error_metrics) get_rmse() (in module jl_spectra_2_structure.error_metrics) get_secondary_data() (CROSS_VALIDATION method) get_synthetic_spectra() (IR_GEN method) get_test_results() (CROSS_VALIDATION method) get_test_secondary_data() (CROSS_VALIDATION method) get_wasserstein_loss() (in module jl_spectra_2_structure.error_metrics)

H

HREEL_2_scaledIR() (in module jl_spectra_2_structure.jl_spectra_2_structure)

I

IR_GEN (class in jl_spectra_2_structure.jl_spectra_2_structure)

J

jl_spectra_2_structure.error_metrics (module)

jl_spectra_2_structure.plotting_tools (module) jl_spectra_2_structure.primary_data_creation.coordination (module)

K

kl_div_loss() (in module jl_spectra_2_structure.neural_network._base)

L

load_all_CV_data() (LOAD_CROSS_VALIDATION method)

LOAD_CROSS_VALIDATION (class in jl_spectra_2_structure.cross_validation) load_CV_class() (LOAD_CROSS_VALIDATION method)

M

mixed() (in module jl_spectra_2_structure.neural_network._base)

N

NESTED_DICT (class in jl_spectra_2_structure.cross_validation)

NESTED_DICT_to_DICT() (in module jl_spectra_2_structure.cross_validation) NN_ENSEMBLE (class in jl_spectra_2_structure.cross_validation)

P

plot_models() (LOAD_CROSS_VALIDATION method) plot_parity_plots() (LOAD_CROSS_VALIDATION method)

predict() (NN_ENSEMBLE method) Primary_DATA (class in jl_spectra_2_structure.primary_data_creation.dft_2_data)

R

read() (Coordination method) run_CV() (CROSS_VALIDATION method)

run_CV_multiprocess() (CROSS_VALIDATION method) run_single_CV() (CROSS_VALIDATION method)

S

save_coverage_figures() (COVERAGE_SCALING method) scaling_factor_shift() (IR_GEN method) set_figure_settings() (in module jl_spectra_2_structure.plotting_tools) set_GCNlabels() (IR_GEN method)

set_model_parameters() (CROSS_VALIDATION method) set_nn_parameters() (CROSS_VALIDATION method) set_spectra_properties() (IR_GEN method) softmax() (in module jl_spectra_2_structure.neural_network._base)

V

VASP_PARSER (class in jl_spectra_2_structure.primary_data_creation.file_parser)

W

wasserstein_loss() (in module jl_spectra_2_structure.neural_network._base)