Figure5
Figure 5. Comparison of DFT (SIESTA)- and ReaxFF-nn-calculated (A) enthalpy and (B) density values vs. crystal index of cocrystal structures with 1:1 HMX: CL-20 ratio generated by USPEX. DFT: Density functional theory; SIESTA: Spanish Initiative for Electronic Simulations with Thousands of Atoms; ReaxFF-nn: reactive force field with neural networks; USPEX: Universal Structure Predictor: Evolutionary Xtallography.
