Upon closer look, we identified the local minimum in each region and inferred the presence of energy maximum between Zone-1 and Zone-2, as well as between Zone-2 and Zone-3, as depicted in Fig. (a). These maxima could represent pathways for Li + ion hopping. Now comparing the DFT binding energy profile with that obtained from the OPLS-AA force field (see 3(b)), discrepancies emerged in order of 5-10 kcal/mol. Compared to the binding energy surface obtained by DFT for which the lowest and highest minimum binding energies were found in Zone-1 and Zone-2, respectively, the OPLS-AA force field predicted the lowest and highest minimum binding energies in Zone-3 and Zone-1, respectively. A similar observation concerning the location of the minimum binding energies in each zone is valid as well. To rectify these disparities, we applied corrections to the σ i-Li+ and C i-Li+ 4 parameters, where i represents "CA," "CW," "CS," and "S" atom types. The resulting parameters are reported in Table . Incorporating these corrections into the uncorrected force field produced an updated binding energy profile, OPLS-AA/corr., as illustrated in Fig. ). As a result of the fitting procedure, the lowest and highest minimum binding energies are located in Zone-1 and Zone-2, respectively, in agreement with the DFT prediction. In addition, the location of the minimum binding energy in each zone along the z-axis is correctly captured by OPLS-AA/corr. Furthermore, the binding energy surface not only captures the minimum binding energy but also provides an accurate representation of the surrounding binding energy landscape. However, since only a few points (9 for each zone) around the minimum were considered for fitting the energy profile, we are unable to capture the profile away from the minima, as observed in Fig. ).