Oxidation states of binary oxides from data analytics of the electronic structure

Despite the simplicity of the concepts of oxidation states (OS) and Bader charge, they are wildly used in experiments and theoretical calculations for studying chemical physics systems. However, a connection between the OS and Bader charge has not been generally demonstrated. To our knowledge, all previous works concerning this connection were limited in tried to connect OS with Bader charges only with few a small number of 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 for the binary oxide systems between OSs and Bader charges using the simplest machine learning algorithm, linear regression. The applicability of determining OS by Bader charges for the binary oxides in mixed-valence compounds and surfaces is considered.