Dispersion-inclusive density functional theory was used to relax structures and calculate the bandgaps of the test cases of ROY and PAH101. We use the open-source DFT code GPAW in conjunction with the atomic simulation environment (ASE) to perform DFT calculations. We adopted the following settings from the original OCELOT database manuscript. The generalized gradient approximation of Perdew, Burke, and Ernzerhof (PBE) was paired with the D3 Grimme dispersion correction with BJ damping. Electron-ion interactions were described using the projector augmented-wave (PAW) method (cite) and full periodic boundary conditions with a kinetic energy cutoff of 600 eV for the plane wave basis set. Similar to the Materials Project, Monkhorst-Pack grids of 64 k-points per Å3 in the reciprocal space were used to sample the first Brillouin zone. A convergence criterion of 10 -6 eV/atom is used for self-consistency cycles. Structures are relaxed until the residual Cartesian force components are less than 0.02 eV/ Å-1 per atom.