Hello everybody,
I was wondering if there is a straightforward way to recover a composition from a compositional vector obtained with ElementFraction() featurizer from matminer.
Not sure this is the most straight forward way, but you should be able to achieve what you want with:
from pymatgen.core import Composition
featurized_composition = ElementFraction().featurize(Composition('SiO2'))
composition_dict = {el:x for el, x in zip(ElementFraction().feature_labels(), featurized_composition)}
composition = Composition(composition_dict).get_integer_formula_and_factor()[0]
print(composition)
Eric
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