decomposed. Figure shows the average molecular masses along PC1. When PC1 < -2, the average molecular mass is 202 a.u., corresponding to the mass of the ICM-102 molecule. As PC1 increases, the molecular mass gradually decreases, indicating the start of the decomposition reaction. Therefore, we conclude that PC1 refers to the overall reaction coordinate, where the initial stable reactants gain energy to overcome energy barriers and reach a stable product state. Then, the distributions of subsets are compared. The first subset is, in fact, obtained from AIMD simulations at 300-4000 K, combined with an active learning sampling strategy . An additional dataset of VRMD is constructed from the intuition of the first author using an in-house VRMD simulator (Manta). It allows researchers to explore the configuration space of chemical reactions and performs expert-biased enhanced sampling on the targeted PES. In the VRMD dataset, reaction pathways include the transfer of hydrogen atoms between ICM-102 molecules, ring-opening reactions and the formation of gas molecules (Fig. ). A detailed distribution of each subset along PC1 and energy is included in The distribution of AIMD and VRMD datasets.