Data-driven discovery of photoactive quaternary oxides: dataset

Dataset required for the analysis at this repository. The link to the original publication pertaining to this dataset is available in the repository. The dataset consists of:

Quaternary oxide compositions generated by SMACT and featurized using the Matminer package (All_oxide_comps_dataframe_featurized.csv)

Quaternary oxide compositions predicted to have a bandgap within the target window of 1.75 +/- 0.02 eV by a gradient boosting regression model, as used in the original publication. (Useful_BGs_published.csv)

Crystal structures upon which first-principles (DFT) calculations were carried out in the original publication (structures_published.json)

VASP files for compounds upon which first-principles (hybrid DFT) calculations were carried out in the original publication