The OMDB is composed of thousands of Kohn-Sham DFT calculations for organic materials extracted from the Crystallographic Open Database. DFT single point energy calculations were performed using the VASP DFT code. The PAW method was used for electron-ion interactions. The PBE generalized gradient approximation was used with no dispersion corrections. The precision flag in VASP was set to "NOR-MAL". This means that the energy cuoff is given by the maximum of that specified within the POSCAR files. A k-grid of 6 × 6 × 6 with a γ-centered Monkhorst-Pack grid (cite) was used. The average bandgap of the dataset curated by Olsthorn et al. and used in this work is 3.047 eV.