DFT calculations were conducted using Vienna Ab initio Simulation Package (VASP). The exchangecorrelation terms were calculated using generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional. The recommended pseudopotentials from VASP manual except Eu atom (Eu_3 was used instead of Eu_2 following pseudopotential selection in QMOF database 86 ) were used to describe the ion-electron interactions. The energy cutoff was selected as 600 eV and the electronic relaxations were iterated until the energy changes below the 10 -5 eV. The gamma points were only used during calculation along with the gaussian smearing method (sigma = 0.05 Å). Dispersion correction using the D3 (Becke-Johnson) scheme were only applied during preparing equilibrium state configurations for test set and ionic relaxations were iterated until the forces less than 0.03 eV/Å. Spin-polarization calculations were only considered for frameworks with open-shell metal atoms, and U corrections were applied for d orbitals of Cu, Mn, Ni, Fe, Co, V, Nb, and Ti (more details on Supplementary Note S2).