Oxidation States of Binary Oxides from Data Analytics of the Electronic Structure

A connection between the oxidation state (OS) and Bader charge has been missing so far. To our knowledge, all previous work tried to connect OS with Bader charges only with few compounds. The aim of this work was to find a dependency between OS and Bader charge, using a large number of compounds from an open database. We show that a correlation indeed exists between OSs and Bader charges using the simplest machine learning algorithm, linear regression. The applicability of determining OS by Bader charges in mixed-valence compounds and surfaces is considered.