To illustrate the influence of key features on individual candidates, we present a force plot for two representative examples: centrosymmetric cocrystal CA•6 and polar cocrystal CA•8, as depicted in Fig. . For CA•6 which crystallizes in a centrosymmetric space group P21/n, the collective effects of a slightly lower mean_NDV value (0.32), a higher mean_CN value (6.98), and a much higher Eg value (4.63 eV) of molecule 6 clearly classified CA•6 as a nonpolar cocrystal. In contrast, substituting the methyl group in molecule 6 with an amine group in molecule 8 results in a notable reduction in the calculated Eg value for the neutral molecule, from 4.63 eV to 4.22 eV. Furthermore, the occurrence of proton transfer in CA•8 further lowers the actual Eg of molecule 8 to 4.07 eV. Combined with a relatively higher mean_NDV value (0.34) and a smaller mean_CN value (6.3), this significantly reduced Eg strongly supports its classification as a polar cocrystal. This classification is consistent with experimental observations, as CA•8 crystallizes in the polar space group Pc, with an overall dipole moment oriented within the crystallographic ac-plane. As shown in Fig. , the two molecular constituents of CA•8 form two-dimensional hydrogen-bonded layers with minimal interlayer interactions, further supporting its polar classification. The molecular-level feature B_HOMO_LUMO, representing Eg, is significant in both cases, reinforcing the utility of Eg as a criterion for designing and screening B molecules for polar cocrystals.