Initial framework properties, such as pore volume and largest pore diameter, were calculated on the deposited crystal structures using the Zeo++ code. All molecular dynamics simulations were performed using the MOF-FF force field, employing the LAMMPS program package. Parameters were assigned using the hierarchical automated parameter assignment (HAPA) procedure, retrieving the matched parameters from the MOF+ database. Additional parameters for the organic linkers were adapted from the MM3 force field, which also represents the basis for the functional form of MOF-FF.