Cluster analysis and completeness of crystal structure generation

被引：6

作者：

Hofmann, D. W. M. ^{[1
]}

Kuleshova, L. N. ^{[1
]}

Hofmann, F. ^{[2
]}

D'Aguanno, B. ^{[1
]}

机构：

[1] CRS4, I-09010 Loc Piscina Manna, Pula, Italy

[2] Univ Erlangen Nurnberg, D-91058 Erlangen, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 475卷 / 1-3期

关键词：

RAY-POWDER DIAGRAMS; STRUCTURE PREDICTION; BLIND TEST; DIFFRACTION; PROTEINS;

D O I：

10.1016/j.cplett.2009.05.036

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the present publication an automated computational method for cluster analysis of crystal structures (and/or their powder diagrams) is described. The clustering bases on the similarity index obtained by comparing of powder diagrams. This approach allows a quick detecting of manifold crystal structures in extensive data sets, an estimation of the number of minima for an energy landscape, a control over the progress of crystal structure generation during runtime, and a quick analysis of results of crystal structure predictions. (C) 2009 Elsevier B.V. All rights reserved.

引用

收藏

页码：149 / 155

页数：7

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