CoRE 2D-HOIP DB: Computation-ready, experimental database of two-dimensional hybrid organic–inorganic perovskites

The repository contains the following data associated with the Computation-Ready, Experimental DataBase of two-dimensional Hybrid Organic–Inorganic Perovskites (CoRE 2D-HOIP DB): cifs folder — Crystallographic Information Files (CIFs) generated within the pymatgen library from the outputs of geometry optimization at the DFT-PBE level of theory trajectories folder — full optimization trajectories (at the DFT-PBE level of theory) generated within the ase.io.trajectory module properties.csv file — DFT-computed and experimental property values in comma-separated format id — database identifier related to CSD refcode bg_pbe — DFT-computed band gap (PBE functional) cbm_pbe — DFT-computed conduction band minimum (PBE functional) vbm_pbe — DFT-computed valence band maximum (PBE functional) bg_r2scan — DFT-computed band gap (r²SCAN functional) cbm_r2scan — DFT-computed conduction band minimum (r²SCAN functional) vbm_r2scan — DFT-computed valence band maximum (r²SCAN functional) bg_exp — experimental band gap e_form — DFT-computed formation energy (PBE functional) e_hull — DFT-computed energy above the convex hull (PBE functional) eff_mass_curv — decimal logarithm of DFT-computed (aka curvature) electron effective mass eff_mass_opt — decimal logarithm of DFT-computed (aka optical) electron effective mass struct_type — crystallographic layer slicing direction num_layers — number of octahedral layers curation_status — curation procedure that was applied to crystal structure doi — DOI identifier cod2csd.csv file — correspondence between COD and CSD identifiers