Training Machine-Learned Density Functionals on Band Gaps
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资源简介：
This dataset contains atomic structures and molecular orbitals (computed with DFT using the PBE functional) for the systems studied in the paper "Training Machine-Learned Density Functionals on Band Gaps." The CiderPress code can be used to analyze the data. 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.
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Zenodo创建时间：
2024-08-17
