The radial distribution function (RDF) is generally employed for characterizing molecular orientation within OSCs thin films, serving as a critical metric to evaluate the accuracy NN q(e) NN q(e) NN q(e) QM q(e) QM q(e) QM q(e) These monomers were randomly placed within the box. Following structural optimization, we initiated a 2 ns equilibration process using OSCFF at a pressure of 1 bar and a temperature of 300 K using the V-rescale thermostat bath 56 and C-rescale barostats bath, 57 which are integrated in Gromacs software. Using the last snapshot from these MD trajectories as the starting point, another 2 ns equilibration employing both GAFF2 and OSCFF was performed, from which 100 snapshots were gathered at 20 ps intervals to calculate the COM RDF. Figure displays the comparison of COM RDF derived from GAFF2 and OSCFFbased MD simulations for four conjugated molecules. Within NTCDA and PDTCI, we identify a pronounced RDF peak around 0.4 nm, which reveals an orderly π-π stacking state.