While most MOFs have H2O Qst values below 100 kJ/mol in the DAC-SIM calculations, over 17.8 % of MOFs exceed 100 kJ/mol when using UFF+DDEC. These higher Qst values in the UFF+DDEC calculations are primarily associated with MOFs containing lanthanide metals. Supplementary Figure shows the most frequently observed metal types in MOFs with H2O Qst values exceeding 100 kJ/mol in UFF+DDEC calculations, largely comprising lanthanide elements such as Gd, Nd, Tb, La, Er, Pr, Dy, Ce, Sm, Ho, and Tm.