To accurately understand the effect of solvent and temperature on crystal morphology of energetic materials, molecular dynamics simulations were employed to investigate the crystal morphologies of 1, 1-diamino-2, 2-dinitroethene (FOX-7) under H₂O/dimethylacetamide (DMF) condition. By calculating the interaction energies of solvent and crystal surfaces, the attachment energies in vacuum were modified and the crystal shapes in different ratio of solvents with different temperatures were obtained. The intermolecular interactions of solvent molecules and crystal surfaces were also discussed. Results show that the morphologically dominant faces of FOX-7 in vacuum are (0 1 1), (1 0 -1), (1 0 1), (1 1 -1), (0 0 2) and (1 1 0), the crystal morphologies of FOX-7 in H₂O/DMF solutions are variable in different temperatures, the crystal shape is similar to block in different ratio of solutions in 298 K, and the predicted crystal morphology was in agreement with the experimental result from the reference.