An approach for eliminating chemically unreasonable structure models with overlapping atoms as implemented within the GEST software

作者：Feng, Zhen Jie; Jia, Rong Rong; Dong, Cheng; Cao, Shi Xuan; Zhang, Jin Cang^*

来源：JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2010, 43: 179-180.

DOI：10.1107/S0021889809049875

• POWDER DIFFRACTION DATA
• CRYSTAL-STRUCTURE DETERMINATION
• GENETIC ALGORITHM
• PATTERNS

A close-contact penalty factor has been added to the GEST structure solution from powder diffraction data software to differentiate chemically unreasonable structure models from potentially correct models. In order to eliminate the chemically unreasonable structures, the penalty factor is added to the Bragg R factor. This has proved to be an effective approach.

• 出版日期2010-2
• 单位中国科学院; 上海大学