The experimental and MD-based IR and Raman spectra for the dry (without solvent) and wet (with solvent) COF-1 system are presented in Figures and, respectively. In addition, we computed the contribution of the 1,4-dioxane solvent molecules to the overall MD-based spectra. The solvent contribution was extracted by computing the molecular dipoles of the 1,4-dioxane molecules using MLWFs for all selected snapshots of the COF-1+solvent trajectory. Subsequently, the IR and Raman spectrum were generated solely from the molecular dipole moments of the solvent.