Data of FauGen for the Mn-O system

This archive contains the complete set of raw structure files (in POSCAR format) for all Mn-O configurations and corresponding calculated U values used in our training and testing sets. Furthermore, to facilitate direct verification and potential reuse of our machine learning model by the community, we have provided a structured dataset (in .xlsx format) that explicitly maps the calculated Hubbard U values to their corresponding 30-dimensional structural fingerprint vectors, along with the core source code employed for model training and feature extraction.