In the following, we will proceed with the trajectories using the SC setup, motivated by the study already mentioned in Section 3.1, which suggests a statistical stacking model for COF materials. While much larger supercell sizes are necessary to properly describe the disorder in z direction, we consider the AIMD simulations with the SC setup to be the more realistic computational model. Furthermore, the solvent inclusion necessitates an SC setup for accurately modeling the liquid. Thus, we maintain consistency by using the same approach for the pristine material.