Abstract: Molecular dynamics simulation was applied to simulate the crystal morphology of 2,6-hexanitrodiphenyl-amine-3,5-dinitropyridine（PYX） in vacuum,and the attachment energy was modified by calculating the interaction energy between solvent and crystalline surface.The crystal morphologies of PYX in three solvents of dimethyl sulfoxide（DMSO）,N,N-dimethylformamide（DMF） and Nmethylpyrrolidone（NMP） under five temperature conditions were simulated.The results show that the three main crystalline surfaces of PYX exposed under vacuum are（0 1 1）,（1 0 1）,and（1 1 0）,with a total area ratio of 95.975%.The crystal morphology of PYX in vacuum is a relatively regular polyhedron with an aspect ratio of 1.388.The interaction energy of each crystalline surface of PYX with the three different solvents varies greatly.The modified attachment energy of each crystalline surface is different.The effect of different temperatures on the crystalline surface energy is also significant.Therefore,the final morphology is different.The morphology of PYX under the action of NMP solvent at 298 K shows a sphere-like shape,and the same under the action of DMF solvent at 418 K.The aspect ratios are 1.311and 1.322,respectively.It provides help for the preparation of PYX spherical crystals.