The performance of NN potential depends on the quality of the training dataset, which describes the chemical space of PES . The whole training dataset of bulk ICM-102 molecules is constructed using both AIMD and VRMD sampling methods, and the detailed configurations are listed in Table . The structural landscapes of ICM-102 decomposition are shown in Fig. , where the molecular configurations are projected onto their first two principal components (PCs). The full configurations can be divided into crystal, partial decomposition, and gas species. The most common structure is the crystalline phase of ICM-102, represented by a sheet-like structure. As the decomposition reaction's starting point, the crystal group has the lowest potential energies, as expected. Along with the 1 st principal component (PC1), crystalline ICM-102 gradually turns into states undergoing partial decomposition. The molecules become irregular under thermal stimulation, and the loss of hydrogen atoms is observed.