Supplementary Figure further indicates that there is no significant deviation in distribution between the overall and lanthanide MOFs regarding the lowest interaction energies from the ODAC23 database based on DFT calculations, while a pronounced increase in Qst values is observed for lanthanide MOFs in UFF+DDEC calculations. It suggests that the UFF+DDEC method tends to overestimate Qst values for H2O in lanthanide MOFs. Supplementary Figure illustrates that UFF+DDEC calculations produce significantly higher H₂O Qst values compared to CO2 for MOFs containing lanthanide metals. In contrast, the DAC-SIM results, similar to the DFT results of interaction from the ODAC23 database, do not exhibit such a pronounced difference between lanthanide-containing MOFs and those with other metals.