To achieve this, we first select molecules with relatively low electron or hole reorganization energies at the GFN2-xTB level from our molecular database. Then, we obtain the film structures through MD simulations using the force field we develop for organic conjugated molecules (detailed in the methodology section). We also demonstrate the distribution of heavy atoms and molecular weight in our bimolecular database (Figure ). It can be seen that the maximum heavy atom count reaches 350, and the maximum molecular weight reaches 9000 Da, indicating that our bimolecular database possesses significant molecular diversity.