Fig. 6. Score ranking predicted for the independent testing set of the energetic cocrystals.

a Coformers of TNT. b Coformers of CL-20. c Structures of top ten coformers screened for CL-20. The green and red backgrounds indicate the true positive sample and true negative sample, respectively. The green tick denotes the correct prediction of the model while the red cross represents the wrong prediction. The score higher, the more likely to crystallize with CL-20.