Method for determining compression potential energy of layered stacked energetic compound molecular crystals

The invention provides a method for determining the compression potential energy of a molecular crystal of a layered stacked energetic compound. The method comprises the following steps: step 1, acquiring molecular crystal structure data of the layered stacked energetic compound; 2, calculating and optimizing the molecular crystal structure data obtained in the step 1 by adopting a first principle according to predefined parameters to obtain optimized molecular crystal structure data; 3, setting a compression step number and a compression percentage of a molecular layer in the molecular crystal, and determining a compression step length according to the set compression step number and the compression percentage to obtain molecular crystal structure data after each step of compression; and finally determining the compression potential energy of the molecular crystal structure after each step of compression by adopting a first principle calculation method according to the obtained data of the molecular crystal