As simple consideration of atom positions fails to account for linker flexibility and rotation, a more robust consideration of error in the calculated structures employs bond lengths, the distribution and mean deviations w.r.t. the reference CoRE structures are shown in Figure and Table . The analysis is separated into three groups; the green line in figure features metal containing bonds with average bond length deviation 0.120Å with the lattice fixed and 0.175Å with lattice optimization. The orange line represents bonds without a metal atom and have average deviation 0.093Å and 0.150Å respectively. Finally, all bonds altogether is shown by the blue line and exhibits an average deviation of 0.187Å and 0.236Å for fixed and lattice-optimized structures respectively. . Mean RMSD of GFN-xTB optimized bond lengths with respect to the CoRE structures.