Our NN model considers both energy and force information from high-level DFT calculations, which has been proven to have significantly higher accuracy than the ReaxFF model. In particular, the ReaxFF model is shown to underestimate the atomic force of DFT calculations, which affects the model accuracy when dealing with the reaction dynamics process. Our NN model also indicates that good scaling performance follows O(N), providing the possibility to investigate the entire evolution of soot particles from an atomic perspective.