• For cyclic molecules, atom-centric fragmentation are performed. As an example, benzene is fragmented along the alternate C-H bond (as shown in Fig. ) ), thus obtaining three systems of propene. Note two fragments share a bridging atom, thereby making our fragmentation scheme less accurate. However, since the bonds in these systems are electron-rich, the bond-centric fragmentation turns out to be even less accurate. The effects of double-counting atoms will be analyzed and corrected in future works.