Welcome to oximachinerunner’s documentation!¶
This package can be used to estimate the oxidation states of metals in a structure using a machine learning model. This model was developed to predict the oxidation states of metal cations in MOFs.
Technical details and case studies are discussed in our preprint
Jablonka, Kevin Maik; Ongari, Daniele; Moosavi, Seyed Mohamad; Smit, Berend (2020): Using Collective Knowledge to Assign Oxidation States. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.11604129.v1