Comparing crystal structures with symmetry and geometry
Comparing crystal structures with symmetry and geometry
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DOI：
10.1038/s41524-021-00627-0
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发表时间：
2021-10
影响因子：
9.7
通讯作者：
John C. Thomas;A. Natarajan;A. Van der Ven
中科院分区：
文献类型：
--
作者：
John C. Thomas;A. Natarajan;A. Van der Ven
测量两个任意晶体结构之间的相似性是晶体学和材料科学中的常见挑战。尽管有无数种方法可以将两种晶体结构在数学上联系起来，但只有少数几种方法具有物理意义。在这里，我们引入了一个基于几何和一个自适应的相似性度量比较晶体结构。使用晶体对称性和组合优化，我们描述了一种算法来达到的结构关系，最大限度地减少这些相似性度量在所有可能的地图之间的任何一对晶体结构。该方法使得有可能（i）识别相同的晶体结构对，（ii）定量测量晶体结构之间的相似性，以及（iii）发现和排序任何晶体结构对之间的结构转换途径。我们讨论的优势，使用的几何成本适应成本度量。最后，我们表明，所有已知的结构之间的转换途径常见的晶体结构的映射算法恢复。在这项研究中提出的方法将是有价值的努力，寻求目录晶体结构，确定结构转换途径或修剪大型第一原理数据集用于参数化晶格哈密顿。
Measuring the similarity between two arbitrary crystal structures is a common challenge in crystallography and materials science. Although there are an infinite number of ways to mathematically relate two crystal structures, only a few are physically meaningful. Here we introduce both a geometry-based and a symmetry-adapted similarity metric to compare crystal structures. Using crystal symmetry and combinatorial optimization we describe an algorithm to arrive at the structural relationship that minimizes these similarity metrics across all possible maps between any pair of crystal structures. The approach makes it possible to (i) identify pairs of crystal structures that are identical, (ii) quantitatively measure the similarity between crystal structures, and (iii) find and rank structural transformation pathways between any pair of crystal structures. We discuss the advantages of using the symmetry-adapted cost metric over the geometric cost. Finally, we show that all known structural transformation pathways between common crystal structures are recovered with the mapping algorithm. The methodology presented in this study will be of value to efforts that seek to catalogue crystal structures, identify structural transformation pathways or prune large first-principles datasets used to parameterize on-lattice Hamiltonians.