Neural network potential model for CL-20/DNT high-energy material: Thermal stability regulation and decomposition mechanism

Key Points

• The neural network potential model reveals critical insights into the thermal decomposition mechanism of high-energy materials.
• Exceptional computational performance of the NNP model was demonstrated through its application to the CL-20/DNT cocrystal.
• The study contributes to understanding the thermal stability of CL-20/DNT, which is crucial for safety and application.
• Understanding thermal stability in this context may lead to improved safety and performance of high-energy materials.