Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications.

IF 1.9 3区 化学 Acta Crystallographica Section B-structural Science Pub Date : 2012-06-01 Epub Date: 2012-05-17 DOI:10.1107/S0108768112017466
Qiang Zhu, Artem R Oganov, Colin W Glass, Harold T Stokes
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引用次数: 109

Abstract

Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of well defined molecular units. The main feature of this new approach is that each unit is treated as a whole body, which drastically reduces the search space and improves the efficiency, but necessitates the introduction of new variation operators described here. To increase the diversity of the population of structures, the initial population and part (~20%) of the new generations are produced using space-group symmetry combined with random cell parameters, and random positions and orientations of molecular units. We illustrate the efficiency and reliability of this approach by a number of tests (ice, ammonia, carbon dioxide, methane, benzene, glycine and butane-1,4-diammonium dibromide). This approach easily predicts the crystal structure of methane A containing 21 methane molecules (105 atoms) per unit cell. We demonstrate that this new approach also has a high potential for the study of complex inorganic crystals as shown on examples of a complex hydrogen storage material Mg(BH(4))(2) and elemental boron.

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分子晶体结构预测的约束进化算法:方法与应用。
进化晶体结构预测被证明是研究各种材料的有力方法。在这里,我们提出了一个专门设计的算法,用于预测由定义良好的分子单元组成的复杂晶体的结构。这种新方法的主要特点是将每个单元作为一个整体来处理,这大大减少了搜索空间,提高了效率,但需要引入这里描述的新的变异算子。为了增加结构群体的多样性,利用空间群对称结合随机细胞参数和分子单元的随机位置和取向来产生初始群体和部分(~20%)新一代。我们通过一系列测试(冰、氨、二氧化碳、甲烷、苯、甘氨酸和丁烷-1,4-二溴化二铵)来说明这种方法的效率和可靠性。这种方法很容易预测甲烷A的晶体结构,每个细胞含有21个甲烷分子(105个原子)。我们证明了这种新方法在复杂无机晶体的研究中也具有很高的潜力,如复合储氢材料Mg(BH(4))(2)和元素硼的例子所示。
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来源期刊
自引率
5.30%
发文量
0
审稿时长
6-12 weeks
期刊介绍: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.
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