Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides

Arun Mannodi-Kanakkithodi, Michael Y. Toriyama, Fatih G. Sen, Michael J. Davis, Robert F. Klie & Maria K. Y. Chan
This dataset contains density functional theory (DFT) computed formation energies and charge transition levels of substitutional and interstitial atomic impurities in Cd-chalcogenide semiconductors, published in this paper: https://www.nature.com/articles/s41524-020-0296-7. PBE_data.csv contains impurity data computed at the PBE level of theory. HSE_data.csv contains impurity data computed at the HSE06 level of theory.
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