# The thermal decomposition of CL-20(C6H6N12O12)

This tutorial is proposed to develop a Deep Potential for the thermal decomposition of CL-20, perform MD simulations, and then use the ReacNetGenerator to analyze reactions.

# Reference dataset

In this study, a workflow was developed for making reference datasets with DP-GEN program. You can install DP-GEN program with the tutorial in DP-GEN (opens new window). In this example, the input files for DP-GEN program are provided here (opens new window).

# QM calculation

CP2K package was used for DFT calculation, which can be obtained at CP2k (opens new window). PBE-D3 method was employed in this example, because it is generally used for DFT calculation of energetic materials.

# Training of the NN PES

The DeepPot-SE (Deep Potential-Smooth Edition) model was used to train the NN potential by the DeePMD-kit program. Details of this method can be found in the paper (opens new window). You can install DeePMD-kit program with the tutorial in DeePMD-kit (opens new window).

# Reactive molecular dynamic simulation

After training, the well-behaved NN PESs can be used for running molecular dynamics simulation by DeePMD-kit program.

# Analysis by ReacNetGenerator

The trajectory of a single frame can be integrated into the entire trajectory (opens new window), and the format of trajectory here is dump. The reaction mechanism can be obtained by the following command:

reacnetgenerator -i cl20.lammpstrj -a H C N O --type lammpsdumpfile --nohmm

The results can be viewed at this page.