In order to describe the characteristics of the crystal morphologies of hexogen （RDX）， octogen （HMX）， and hexanitrostilbene （HNS）， the unified kinetic three-dimensional partitioning method was used to simulate the real-time growth morphologies of these three energetic material crystals. The influence of crystal growth conditions on crystal morphology and the topology of crystal face were studied. The research results show that the predicted crystal shape of RDX is rhombus-like， with the main crystal faces being （0 1 0）， （1 0 0）， and （1 1 0）. The crystal morphology of HMX exhibits a columnar shape， with the main crystal faces including （0 1 1）， （0 1 0）， and （1 1 -1）. The crystal morphology of HNS has a flake-like shape， with the （1 0 0） face having the largest exposed area. The predicted crystal morphologies of energetic materials are consistent with experimental results. When RDX， HMX， and HNS crystals exhibit 2D nucleation and growth modes， a higher driving force （Δμ=418.59 kJ·mol^-1） causes the molecular layers of the crystal to continuously stack， resulting in layered growth. When the temperature is low， growth units first attach to the crystal faces in the platform area， gradually forming "island-like" agglomerations， followed by epitaxial growth. When the crystal face is sufficiently large， multiple "island-like" structures of different sizes may appear， gradually merging over time. At lower driving force （Δμ=27.21 kJ·mol^-1）， HNS crystals exhibit spiral dislocation growth， where the （1 0 0） crystal face triggers lamellar growth through a spiral axis， resulting in "terraced" crystal face. Adsorption ability analysis reveals that the kink sites and step surfaces of the helix have strong adsorption ability， while the sites on the face have weak adsorption ability.