Composition and structure chemistry

Oxidation State Prediction

Compare several oxidation-state assignment methods from one interface. The app supports formula inputs as well as CIF files, so predicted oxidation states can be used directly in screening pipelines.

Composition methodspymatgen, BERTOS, Oxi.matr.io electrochemical series

Structure methodTOSS for CIF-based oxidation-state prediction

ExportsCSV reports with assigned oxidation states

Open oxidation states Charge neutrality screen