• For MORE-Q-G2.hdf5 file, containing QM properties of the molecular dimers at different levels pf theory, XTB and ORCA become the main groups keys. Under both of them, mm_rec is created as the subgroup. Then, a nn_om subgroup is created per mm_rec subgroup, where nn_om and mm_rec represent the combination of BOV molecules (om) and molecular receptors (rec) that compose a given molecular dimer. Following this, a third-level subgroup, ll_dm, is created to indicate the dimer configurations within each nn_om subgroup, where ll denotes the order of the dimers.