Index

A

abc (NepTrainKit.core.structure.Structure property) adjust_reasonable() (NepTrainKit.core.structure.Structure method) angles (NepTrainKit.core.structure.Structure property)

apply() (NepTrainKit.core.io.StructureSyncRule method) apply_dft_d3_correction() (NepTrainKit.core.io.ResultData method) atoms_num_list (NepTrainKit.core.io.ResultData attribute)

B

bec (NepTrainKit.core.io.NepTrainResultData property) (NepTrainKit.core.structure.Structure property)

C

calculate() (NepTrainKit.core.calculator.NepAseCalculator method) (NepTrainKit.core.calculator.NepCalculator method) calculate_dftd3() (NepTrainKit.core.calculator.NepCalculator method) calculate_pairwise_distances() (in module NepTrainKit.core.structure) calculate_to_ase() (NepTrainKit.core.calculator.NepCalculator method) calculate_with_dftd3() (NepTrainKit.core.calculator.NepCalculator method)

cancel() (NepTrainKit.core.calculator.NepCalculator method) cell (NepTrainKit.core.structure.Structure property) collector (NepTrainKit.core.io.StructureSyncRule attribute) compose_structures() (NepTrainKit.core.calculator.NepCalculator method) consume_non_physical_structure_indices() (NepTrainKit.core.io.ResultData method) consume_unbalanced_force_indices() (NepTrainKit.core.io.ResultData method) copy() (NepTrainKit.core.structure.Structure method)

D

dataset_attr (NepTrainKit.core.io.StructureSyncRule attribute) datasets (NepTrainKit.core.io.DeepmdResultData property) (NepTrainKit.core.io.NepDipoleResultData property) (NepTrainKit.core.io.NepPolarizabilityResultData property) (NepTrainKit.core.io.NepTrainResultData property) (NepTrainKit.core.io.ResultData property)

DeepmdResultData (class in NepTrainKit.core.io) delete_selected() (NepTrainKit.core.io.ResultData method) descriptor (NepTrainKit.core.io.NepDipoleResultData property) (NepTrainKit.core.io.NepPolarizabilityResultData property) (NepTrainKit.core.io.ResultData property) dipole (NepTrainKit.core.io.NepDipoleResultData property) dtype (NepTrainKit.core.io.StructureSyncRule attribute)

E

elements (NepTrainKit.core.structure.Structure property) energy (NepTrainKit.core.io.DeepmdResultData property) (NepTrainKit.core.io.NepTrainResultData property) (NepTrainKit.core.structure.Structure property)

export_descriptor_data() (NepTrainKit.core.io.ResultData method) export_model_xyz() (NepTrainKit.core.io.DeepmdResultData method) (NepTrainKit.core.io.ResultData method) export_selected_xyz() (NepTrainKit.core.io.ResultData method)

F

farthest_point_sampling() (in module NepTrainKit.core.io) FastStructure (class in NepTrainKit.core.structure) force (NepTrainKit.core.io.DeepmdResultData property) (NepTrainKit.core.io.NepTrainResultData property) forces (NepTrainKit.core.structure.Structure property)

formula (NepTrainKit.core.structure.Structure property) from_path() (NepTrainKit.core.io.DeepmdResultData class method) (NepTrainKit.core.io.NepDipoleResultData class method) (NepTrainKit.core.io.NepPolarizabilityResultData class method) (NepTrainKit.core.io.NepTrainResultData class method)

G

get_all_config() (NepTrainKit.core.io.StructureData method) get_all_distances() (NepTrainKit.core.structure.Structure method) get_atoms() (NepTrainKit.core.io.ResultData method) get_bad_bond_pairs() (NepTrainKit.core.structure.Structure method) get_bond_pairs() (NepTrainKit.core.structure.Structure method) get_chemical_symbols() (NepTrainKit.core.structure.Structure method) get_clusters() (in module NepTrainKit.core.structure) get_dataset_summary() (NepTrainKit.core.io.ResultData method) get_descriptor() (NepTrainKit.core.calculator.NepCalculator method)

get_editable_structure_tags() (NepTrainKit.core.io.ResultData method) get_mini_distance_info() (NepTrainKit.core.structure.Structure method) get_prop_key() (NepTrainKit.core.structure.Structure method) get_selected_structures() (NepTrainKit.core.io.ResultData method) get_structures_descriptor() (NepTrainKit.core.calculator.NepCalculator method) get_structures_dipole() (NepTrainKit.core.calculator.NepCalculator method) get_structures_polarizability() (NepTrainKit.core.calculator.NepCalculator method) get_type_map() (in module NepTrainKit.core.structure) get_vibration_modes() (in module NepTrainKit.core.structure)

H

has_bec (NepTrainKit.core.structure.Structure property) has_energy (NepTrainKit.core.structure.Structure property)

has_forces (NepTrainKit.core.structure.Structure property) has_virial (NepTrainKit.core.structure.Structure property) html_formula (NepTrainKit.core.structure.Structure property)

I

implemented_properties (NepTrainKit.core.calculator.NepAseCalculator attribute) inverse_select() (NepTrainKit.core.io.ResultData method) is_deepmd_path() (in module NepTrainKit.core.io) is_organic_cluster() (in module NepTrainKit.core.structure) is_revoke (NepTrainKit.core.io.ResultData property) is_select() (NepTrainKit.core.io.ResultData method)

iter_dataset_summary() (NepTrainKit.core.io.ResultData method) iter_non_physical_structure_indices() (NepTrainKit.core.io.ResultData method) iter_read_multiple() (NepTrainKit.core.structure.FastStructure class method) (NepTrainKit.core.structure.Structure static method) iter_shift_energy_baseline() (NepTrainKit.core.io.ResultData method) iter_unbalanced_force_indices() (NepTrainKit.core.io.ResultData method)

L

load() (NepTrainKit.core.io.ResultData method) load_nep() (NepTrainKit.core.calculator.NepCalculator method) load_npy_structure() (in module NepTrainKit.core.structure)

load_result_data() (in module NepTrainKit.core.io) load_structures() (NepTrainKit.core.io.DeepmdResultData method) (NepTrainKit.core.io.ResultData method)

M

matches_result_loader() (in module NepTrainKit.core.io) module NepTrainKit.core.calculator NepTrainKit.core.io NepTrainKit.core.structure

N

Nep3Calculator (in module NepTrainKit.core.calculator) nep_dipole (NepTrainKit.core.structure.Structure property) nep_polarizability (NepTrainKit.core.structure.Structure property) nep_virial (NepTrainKit.core.structure.Structure property) NepAseCalculator (class in NepTrainKit.core.calculator) NepCalculator (class in NepTrainKit.core.calculator) NepDipoleResultData (class in NepTrainKit.core.io) NepPlotData (class in NepTrainKit.core.io) NepPolarizabilityResultData (class in NepTrainKit.core.io)

NepTrainKit.core.calculator module NepTrainKit.core.io module NepTrainKit.core.structure module NepTrainResultData (class in NepTrainKit.core.io) num (NepTrainKit.core.io.ResultData property) num_atoms (NepTrainKit.core.structure.Structure property) numbers (NepTrainKit.core.structure.Structure property)

P

parse_xyz() (NepTrainKit.core.structure.Structure class method) per_atom_energy (NepTrainKit.core.structure.Structure property) polarizability_diagonal (NepTrainKit.core.io.NepPolarizabilityResultData property)

polarizability_no_diagonal (NepTrainKit.core.io.NepPolarizabilityResultData property) positions (NepTrainKit.core.structure.Structure property) precondition() (NepTrainKit.core.io.StructureSyncRule method) process_organic_clusters() (in module NepTrainKit.core.structure)

R

read_multiple() (NepTrainKit.core.structure.FastStructure class method) (NepTrainKit.core.structure.Structure class method) read_multiple_fast() (NepTrainKit.core.structure.Structure class method) read_xyz() (NepTrainKit.core.structure.Structure class method) register_result_loader() (in module NepTrainKit.core.io)

remove() (NepTrainKit.core.io.ResultData method) remove_atomic_properties() (NepTrainKit.core.structure.Structure method) request_cancel() (NepTrainKit.core.io.ResultData method) reset_cancel() (NepTrainKit.core.io.ResultData method) ResultData (class in NepTrainKit.core.io) revoke() (NepTrainKit.core.io.ResultData method)

S

save_npy_structure() (in module NepTrainKit.core.structure) search_config() (NepTrainKit.core.io.StructureData method) select() (NepTrainKit.core.io.ResultData method) select_structures_by_index() (NepTrainKit.core.io.ResultData method) select_structures_by_range() (NepTrainKit.core.io.ResultData method) set_lattice() (NepTrainKit.core.structure.Structure method) set_structures() (NepTrainKit.core.io.ResultData method) sparse_descriptor_selection() (NepTrainKit.core.io.ResultData method) sparse_point_selection() (NepTrainKit.core.io.ResultData method) spin (NepTrainKit.core.io.DeepmdResultData property) spin_force (NepTrainKit.core.io.NepTrainResultData property)

spin_num (NepTrainKit.core.structure.Structure property) stress (NepTrainKit.core.io.NepTrainResultData property) Structure (class in NepTrainKit.core.structure) structure (NepTrainKit.core.io.ResultData property) structure_index (NepTrainKit.core.io.NepPlotData property) STRUCTURE_SYNC_RULES (NepTrainKit.core.io.DeepmdResultData attribute) (NepTrainKit.core.io.NepTrainResultData attribute) (NepTrainKit.core.io.ResultData attribute) StructureData (class in NepTrainKit.core.io) StructureSyncRule (class in NepTrainKit.core.io) supercell() (NepTrainKit.core.structure.Structure method) sync_structures() (NepTrainKit.core.io.ResultData method)

T

tag (NepTrainKit.core.structure.Structure property)

target (NepTrainKit.core.io.StructureSyncRule attribute)

U

uncheck() (NepTrainKit.core.io.ResultData method)

unwrap_molecule() (in module NepTrainKit.core.structure) update_structure_metadata() (NepTrainKit.core.io.ResultData method)

V

virial (NepTrainKit.core.io.DeepmdResultData property) (NepTrainKit.core.io.NepTrainResultData property) (NepTrainKit.core.structure.Structure property)

volume (NepTrainKit.core.structure.Structure property)

W

write() (NepTrainKit.core.structure.Structure method)

write_prediction() (NepTrainKit.core.io.ResultData method)

X

x (NepTrainKit.core.io.NepPlotData property)

Y

y (NepTrainKit.core.io.NepPlotData property)