This inconsistency between classical force field and DFT calculations arises from the chemically complex inorganic-organic hybrid compositions of the MOFs. Simulating interactions involving metals and neighboring organic atoms (e.g. oxygen or nitrogen atoms bonded to metal) within these hybrid environments requires careful parameter fitting regarding each individual chemical context. However, UFF employs fixed parameters, which limit its ability to accurately represent varying chemical environments. While point charges offer an additional degree of freedom for simulating interactions, UFF was originally developed without incorporating point charges. Thus, it remains uncertain whether point charges effectively compensate for or exacerbate simulation errors.