We begin by presenting the simulation of a single phenol molecule in aqueous solution (Figure 2, panel A). Phenol was chosen because its -OH group participates in hydrogen bonding, providing a simple yet informative solvation structure. Additionally, its vibrational spectrum is particularly sensitive to environmental changes, making it ideal for assessing the ML/MM model in one of the most promising applications of ML/MM frameworks: The prediction of various spectroscopic observables in complex environments. Panel B illustrates the solvation structure through radial distribution functions. The This comparison is crucial because the peak positions in vibrational spectra can reveal subtle changes in the potential energy surface, particularly alterations in curvature around local minima caused by solvation effects.