where Kcharge is the scaling factor for MM atom charges. The optimal value for Kcharge, identified as 0.9, minimized errors for oxygen-containing adsorbates (Fig. ), leading to the formulation of parameter set P3. Notably, the improvement over P2 was marginal, suggesting the initial charge set was already near-optimal. For comparison, a mechanically embedded parameter set (P4) was constructed by nullifying charges. As demonstrated in Fig. , both P2 and P3 accurately replicated reference adsorption energies, underscoring the necessity of appropriately modeling both dispersive and electrostatic interactions for accurate energy reproduction. Given the slight differences between P2 and P3, and aiming to minimize the complexity of our model, we chose to proceed with parameter set P2 for further testing and validation. This decision aims to streamline the parameterization process, fostering a model that is both robust and generalizable.