Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT

molecular dynamics (AIMD) simulation by more than 3 orders of magnitude while preserving the accuracy of density functional theory (DFT) calculations. This enabled us to perform longer-time simulations at more realistic temperatures that traditional AIMD methods cannot achieve. With the advantage of the NNP in its powerful fitting ability and transferability, the NNP-based MD simulation can be widely applied to energetic material systems.