core.scripts.diatomic_tests

Attributes

mol_dict
mat_dict

Functions

get_model(model_name, released)
compute_diatomic_curve(predictor, task, atom_1, ...)
generate_plot(distances, energies, atom_1, atom_2, ...)
get_relative_energies(energies)
combined_plot(results_dict, save_path)
parse_arguments()
main()

Module Contents

core.scripts.diatomic_tests.mol_dict

core.scripts.diatomic_tests.mat_dict

core.scripts.diatomic_tests.get_model(model_name, released)

core.scripts.diatomic_tests.compute_diatomic_curve(predictor, task, atom_1, atom_2, atoms_dict)

core.scripts.diatomic_tests.generate_plot(distances, energies, atom_1, atom_2, save_path)

core.scripts.diatomic_tests.get_relative_energies(energies)

core.scripts.diatomic_tests.combined_plot(results_dict, save_path)

core.scripts.diatomic_tests.parse_arguments()

core.scripts.diatomic_tests.main()