gt4sd.frameworks.crystals_rfc.feature_engine module

Feature engine for crystals.

Summary

Classes:

Features

Feature generator for crystals.

Reference

class Features(formula_file)

Bases: object

Feature generator for crystals.

__init__(formula_file)

Initialize Feature engine.

Parameters

formula_file (str) – file of formulas

make_features(atomic_descriptors, formula_list, targets, encoded_sym, add_avg=True, add_aad=True, add_md=False, add_cv=False)

Initialize Feature engine.

Parameters

• atomic_descriptors – atomic descriptors.

• formula_list – file of formulas.

• targets – targets.

• encoded_sym – encoded_sym.

• add_avg (bool) – include Weighted Average.

• add_aad (bool) – include Average Absolute Deviation.

• add_md (bool) – include maximum difference.

• add_cv (bool) – include element ratio vector.

Return type

List[List[float]]

Returns

List of all features.

get_formula_list()

Get formula list.

Return type

List[str]

Returns

List of formulas.

get_encoded_sym()

Get encoded systems.

Return type

List[List[int]]

Returns

List of encoded systems.

get_targets()

Get targets.

Return type

List[float]

Returns

List of targets.

get_atomic_descriptors()

Get atomic descriptors.

Return type

List[Dict[str, float]]

Returns

List of atomic descriptors.

get_features()

Get features.

Return type

List[List[float]]

Returns

List of all features.

__dict__ = mappingproxy({'__module__': 'gt4sd.frameworks.crystals_rfc.feature_engine', '__doc__': 'Feature generator for crystals.', '__init__': <function Features.__init__>, 'make_features': <function Features.make_features>, 'get_formula_list': <function Features.get_formula_list>, 'get_encoded_sym': <function Features.get_encoded_sym>, 'get_targets': <function Features.get_targets>, 'get_atomic_descriptors': <function Features.get_atomic_descriptors>, 'get_features': <function Features.get_features>, '__dict__': <attribute '__dict__' of 'Features' objects>, '__weakref__': <attribute '__weakref__' of 'Features' objects>, '__annotations__': {}})

__doc__ = 'Feature generator for crystals.'

__module__ = 'gt4sd.frameworks.crystals_rfc.feature_engine'

__weakref__

list of weak references to the object (if defined)