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

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.