The interaction energies using a classical force field of MOFs in the test set were computed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software. Consistent with the approach taken in adsorption property calculations, a cutoff distance of 12.8 Å was employed, and the Ewald summation method was used to account for long-range coulombic interactions with an accuracy threshold of 1 x 10 -5 .