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The crystal morphologies of β‑HMX (octahydro‑1,3,5,7‑tetranitro‑1, 3, 5, 7‑tetrazocine) in eight pure organic solvents were predicted based on the modified attachment energy (AE) model by using molecular dynamics (MD) method. Results demonstrate that the morphological dominant crystal faces of β‑HMX in vacuum are: (0 1 1), (1 1 -1), (0 2 0), (1 0 0) and (1 0 -2), respectively. The (1 00) face is the most polar crystal face and has the largest interaction energy with the solvent molecules, which results in a slow growth rate and appears as dominant face in the final crystal morphology. The (1 0 -2) and (0 2 0) faces have the small interaction energies with the solvent molecules, which appear as small areas or even disappear in the final crystal morphology. The order of the aspect ratio of the crystal morphology is: cyclopentanone>cyclohexanone>N, N‑dimethylacetamide (DMAC)>pyridine>acetone>triethyl phosphate>propylene carbonate>Dimethyl sulfoxide (DMSO), which indicates that DMSO and propylene carbonate are more favorable for the spheroidization of β‑HMX in crystallization experiments. The experimental crystal morphologies of β‑HMX in eight pure organic solvents were investigated using a natural cooling recrystallization method. Results show that the predicted morphologies are in good agreement with the experimental results. The attached energy (AE) model is suitable for predicting the crystal morphology of β‑HMX, which may serve as a guide in β‑HMX recrystallization experiments.“,”采用附着能模型（AE模型）和分子动力学方法（MD方法）预测了奥克托今（HMX）在八种常用有机溶剂中的重结晶形态。结果表明，在真空中预测得到HMX晶体形态的优势晶面分别为：（0 1 1），（1 1 -1），（0 2 0），（1 0 0）和（1 0 -2）。其中（1 0 0）面是极性最大的晶面，并且与溶剂分子的相互作用能最大，因而导致该面的生长速度变慢，并在最终的晶体形态中成为面积较大的优势面。（1 0 -2）和（0 2 0）是与溶剂分子具有较小相互作用能的晶体面，在最终的晶体形态中这两个面表现为面积最小的晶面甚至是消失。计算了晶体形态的长径比，其顺序为：环戊酮>环己酮>N,N‑二甲基乙酰胺（DMAC）>吡啶>丙酮>磷酸三乙酯>碳酸丙烯酯>二甲基亚砜（DMSO），这表明在二甲基亚砜和碳酸丙烯酯中进行重结晶实验更有利于HMX的球化。采用自然冷却方法在八种纯有机溶剂中对HMX进行了重结晶实验，重结晶实验结果与AE模型的模拟结果吻合良好，这表明AE模型适用于预测HMX的晶体形态，对HMX重结晶实验具有指导作用。