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) bg_r2scan — DFT-computed band gap (r²SCAN functional) bg_exp — experimental band gap e_form — DFT-computed formation energy e_hull — DFT-computed energy above the convex hull 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