Data-driven discovery of photoactive quaternary oxides: dataset
Author(s)
Davies, Daniel
Butler, Keith T
Walsh, Aron
Type
Dataset
Abstract
Dataset required for the analysis at this repository: https://github.com/WMD-group/Solar_oxides_data. 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
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
Date Issued
2019-03-20
Citation
2019
Copyright Statement
http://creativecommons.org/licenses/by/4.0/legalcode
Subjects
Materials informatics
Machine learning
Materials screening
Materials design
SMACT
oxides
solar