Dataset

Basic

r_max

See r_max.

type_names

Type: NoneType

Default: None

chemical_symbols

Type: NoneType

Default: None

chemical_symbol_to_type

Type: NoneType

Default: None

avg_num_neighbors

Type: NoneType

Default: None

key_mapping

Type: dict

Default: {'positions': 'pos', 'energy': 'total_energy', 'force': 'forces', 'forces': 'forces', 'Z': 'atomic_numbers', 'atomic_number': 'atomic_numbers'}

include_keys

Type: list

Default: []

npz_fixed_field_keys

Type: list

Default: []

file_name

Type: NoneType

Default: None

url

Type: NoneType

Default: None

force_fixed_keys

Type: list

Default: []

extra_fixed_fields

Type: dict

Default: {}

include_frames

Type: NoneType

Default: None

ase_args

Type: dict

Default: {}

Advanced

See tutorial on ../guide/_dataset_note.