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Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials (表面和2D材料的结构谱系及高通量拓扑分类)
发布时间:2018-11-19

Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials (表面和2D材料的结构谱系及高通量拓扑分类)
Lauri HimanenPatrick Rinke & Adam Stuart Foster
npj Computational Materials 4:52 (2018)
doi:s41524-018-0107-6
Published online:11 September 2018
Abstract| Full Text | PDF OPEN

摘要:为了处理存储在各种计算材料数据库中的大量信息,对原子结构作自动化和可验证的结构分类,正变得必不可少。本研究提出了对原子系统作结构分类的一般递归方案,介绍了结构材料图,用以整理材料结构系谱。还介绍了如何实施2D结构的自动分类,尤其是表面和2D材料的自动分类。分类程序能自动确定结构的维数,将结构分为表面或2D材料,再恢复基础单元晶胞,最后识别诸如吸附物等离群原子。该分类方案不需要明确的搜索模式,即使结构存在缺陷和位错也能工作。对各种原子结构所作的测试结果显示,其能为所有恢复结构特性提供高精度测定。分类算法的软件只要使用开源许可证便可免费获得安装启用   

Abstract:Automated and verifiable structural classification for atomistic structures is becoming necessary to cope with the vast amount of information stored in various computational materials databases.Here we present a general recursive scheme for the structural classification of atomistic systems and introduce a structural materials map that can be used to organize the materials structure genealogy.We also introduce our implementation for the automatic classification of two-dimensional structures, especially focusing on surfaces and 2D materials.This classification procedure can automatically determine the dimensionality of a structure, further categorize the structure as a surface or a 2D material, return the underlying unit cell and also identify the outlier atoms, such as adsorbates.The classification scheme does not require explicit search patterns and works even in the presence of defects and dislocations.The classification is tested on a wide variety of atomistic structures and provides a high-accuracy determination for all of the returned structural properties.A software implementation of the classification algorithm is freely available with an open-source license. 

Editorial Summary

Classification algorithm: high-throughput automatic screening of surfaces and 2D materials(分类算法:表面和2D材料的高通量自动筛选) 

该研究报道了一种分类算法,可以自动分类表面和2D材料的原子结构。来自芬兰阿尔托大学的一个研究小组,开发了一种通用的递归计算方案,用于根据系谱进行结构和原子系统的整理分类。该工具以NOMAD存档作为基准,用来在含有异构数据的实际数据库环境中测试分类的准确性。这种拓扑分类方法能够检测基础单元晶胞和离群原子,例如表面和2D材料上的吸附物。软件功能的执行可以集成在提供原子几何图形的现有数据库上,使用开源许可证

A classification algorithm can automatically categorize the atomic structure of surfaces and 2D materials. A research team at Aalto University has developed a general recursive computational scheme for the classification of structures and atomistic systems that are organized based on their genealogy.The tool uses the NOMAD archive as benchmark for testing the classification accuracy in a realistic database environment containing heterogeneous data.This topological classification approach is capable of detecting the underlying unit cell and outlier atoms such as adsorbates in surfaces and 2D materials.The software implementation can be integrated on existing databases that provide atomistic geometries and is available with an open-source license.

 
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