Training Machine-Learned Density Functionals on Band Gaps

<p>This dataset contains atomic structures and molecular orbitals (computed with DFT using the PBE functional) for the systems studied in the paper "<a href="https://doi.org/10.1021/acs.jctc.4c00999">Training Machine-Learned Density Functionals on Band Gaps</a>." The <a href="https://github.com/mir-group/CiderPress">CiderPress code</a> can be used to analyze the data.</p> <p>Please see the README.md file for more details on the dataset, and refer to the original paper for details on methodology and funding acknowledgments.</p>