The PAH101 dataset consists of 101 molecular crystals of polyaromatic hydrocarbons (PAHs) with up to 500 atoms per unit cell. The original dataset includes several excited-state properties obtained from GW+BSE calculations. For this work, we merely used the crystal structures given in the PAH101 dataset, which we extracted from the CSD. We added several polymorphs of entries in the PAH101 to further test our models' capabilities for these materials. These polymorphs were also extracted from the CSD. All structures were then optimized using DFT with the settings described in the Section 3.3. We attach the crystal structures resulting from our DFT calculations.