SMEPOC - a computer program for the automatic generation of trial structural models for inorganic compounds with symmetry restriction
文献类型：期刊论文
| 作者 | Deng, XD ; Dong, C |
| 刊名 | JOURNAL OF APPLIED CRYSTALLOGRAPHY
 |
| 出版日期 | 2009 |
| 卷号 | 42页码:953 |
| 关键词 | POWDER-DIFFRACTION DATA CRYSTAL-STRUCTURE DETERMINATION GENETIC ALGORITHM |
| ISSN号 | 0021-8898 |
| 通讯作者 | Dong, C (reprint author), Chinese Acad Sci, Inst Phys, Natl Lab Superconduct, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | A new structure modelling algorithm that can automatically generate trial structure models based on a prior knowledge of the unit-cell content and space-group information is proposed. It can enumerate all possible equivalent position combination (EPC) models and eliminate unreasonable ones with symmetry restriction. Unlike other methods, it does not require the internal molecular connectivity or coordination polyhedron information and is mostly suitable for modelling inorganic crystals with independent atoms. Therefore, these EPC models can be used as input to global optimization procedures for inorganic crystal structure determination using powder diffraction data by the direct-space method. The efficiency of the direct-space method can be greatly improved using this EPC method because the global optimization problem in a 3N-parameter space can be divided into a set of simpler ones. A program, SMEPOC, that can generate all possible EPC models for further global optimization procedures has been developed and is now available from the authors upon request. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/52713]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Deng, XD,Dong, C. SMEPOC - a computer program for the automatic generation of trial structural models for inorganic compounds with symmetry restriction[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY,2009,42:953. |
| APA | Deng, XD,&Dong, C.(2009).SMEPOC - a computer program for the automatic generation of trial structural models for inorganic compounds with symmetry restriction.JOURNAL OF APPLIED CRYSTALLOGRAPHY,42,953. |
| MLA | Deng, XD,et al."SMEPOC - a computer program for the automatic generation of trial structural models for inorganic compounds with symmetry restriction".JOURNAL OF APPLIED CRYSTALLOGRAPHY 42(2009):953. |
入库方式： OAI收割
来源：物理研究所
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