Inorganic Crystal Structures with Hybrid-DFT Band Gaps: CIF Dataset Derived from the Crystallography Open Database and the HSE Band-Gap Database
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Description This dataset contains 4542 inorganic crystalline materials, provided as Crystallographic Information Files (CIF) together with their corresponding electronic band gap values.The crystal structures were retrieved from the Crystallography Open Database (COD), while the band gap values were sourced from the peer-reviewed publication:Kim et al. (2020). A band-gap database for semiconducting inorganic materials calculated with hybrid functional.In that work, band gaps were computed using hybrid density functional theory (DFT) with the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional, providing improved accuracy over semilocal exchange–correlation approximations. Dataset Contents 4542 CIF files representing inorganic crystal structuresMetadata CSV file containing:- compound_name- bandgap
