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A new molecular-dynamics based approach for molecular crystal structure search

机译:一种新的基于分子动力学的分子晶体结构搜索方法

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摘要

A new molecular-dynamics based approach is proposed to search for candidate crystal structures of molecular solids.The procedure is based on the observation of spontaneous transitions between ordered and disordered states in molecular-dynamics simulations of an artificial periodic system with a small unit cell.In such a way only the most stable structures are automatically selected.The method can be applied to the solution of crystal structures from low-quality or very complex diffraction data.Tests are presented for H_2O-ice polymorphs.
机译:提出了一种新的基于分子动力学的方法来寻找分子固体的候选晶体结构。该程序是基于在具有小晶胞的人工周期系统的分子动力学模拟中观察到有序和无序状态之间的自发跃迁。通过这种方式,只能自动选择最稳定的结构。该方法可以应用于来自低质量或非常复杂的衍射数据的晶体结构求解。针对H_2O-冰多晶型物进行了测试。

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