We construct the large-scale dimer database consisting of 9.5 million dimer conformations sampled from 100,000 molecular films obtained through MD simulations. These 100,000 molecules are randomly sampled from 1cM molecules with relatively low electron or hole reorganization energies in our molecular database, considering that molecules used for transport applications typically exhibit low reorganization energies. Based on these 100,000 molecules, we use Packmol 56 to construct initial boxes with a length of 10 nm, each containing 100 monomers. We then run 4 ns MD simulations under 1 bar and 300 K, using the v-rescale thermostat and the c-rescale barostat. During the MD simulations, we choose OSCFF, a force field we develop for organic conjugated molecules that is compatible with the GAFF force field, to describe the intermolecular interactions within the film. Our OSCFF completes the missing force field parameters for conjugated molecules and shows accuracy in torsional potential scans comparable to the reference QM method. For detailed specifics, please refer to ref. After 4 ns of MD simulation, the densities of all the film systems have converged. We randomly select 90 dimer conformations with a centroid distance less than 1 nm from the final frame of each system's MD simulation and calculate the HOMO-HOMO and LUMO-LUMO transfer integrals at the GFN1-xTB 41 level.