The large-scale molecular database includes 12M conjugated molecules with structures optimized at the GFN2-xTB level and opto-electronic properties (HOMO-LUMO GAP, absorption energy, absorption transition dipole moment) calculated at the sTDA-GFN2-xTB level. Part of the structures is mined from two open-source databases: an iridium complex database 42 with 0.84 M structures and COMPAS-2x database 43 with 0.5 M cata-condensed hetero-polycyclic aromatic molecules. We generate the remaining structures through aromatic or anti-aromatic ring fusion and fragment assembly.