• Due to inaccuracies in the GFN2-xTB calculations. While we have found a correlation between GFN2-xTB and ωB97X-D3 HOMO-LUMO gaps (Figure ), this correlation is not as strong for small HOMO-LUMO gaps. It is possible that due to this some potentially good monomers did not survive the Selection step in the GA. This is a trade-off that we accept to greatly accelerate the GA.