论文标题
从球形谐波变换中量化晶体包装相似性
Quantification of Crystal Packing Similarity from Spherical Harmonic Transform
论文作者
论文摘要
在这项工作中，我们提出了一种新的计算方法，以表征和分类固态中的分子填料。关键思想是根据相互作用能将每个相邻的分子（或短接触）从中心分子投射到单位球。因此，可以根据最大互相关的球形谐波扩展来评估两个球形图像之间的相似性。我们将这种方法应用于成功地重现先前的包装分配，并进行少量数据，并改善分类。此外，我们对2000个碳氢化合物晶体数据集进行了包装相似性分析，并揭示了一组丰富的堆积基序。与基于实际空间的主观视觉比较的先前方法不同，我们的方法提供了一种更强大的方法来测量包装相似性，从而为大规模晶体数据的快速分类铺平了道路。
In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere according to the interaction energy. Consequently, the similarity between two spherical images can be evaluated from the spherical harmonics expansion based on the maximum cross-correlation. We apply this approach to successfully reproduce the previous packing assignment on a small amount of data with an improved categorization. Furthermore, we conduct a packing similarity analysis over 2000 hydrocarbon crystal data sets and uncover a set of abundant packing motifs. Unlike the previous approaches based on the subjective visual comparison at the real space, our approach provides a more robust way to measure the packing similarity, thus paving the way for a rapid classification of large scale crystal data.
