Graphical user interface for the program FraGen

被引：1
|
作者：
Wang, Chao [1 ]
Wei, Yueju [1 ]
Yang, Bing [2 ]
Li, Yi [1 ,3 ]
机构：
[1] Jilin Univ, State Key Lab Inorgan Synth & Preparat Chem, 2699 Qianjin St, Changchun 130012, Jilin, Peoples R China
[2] Jilin Univ, State Key Lab Supramol Struct & Mat, 2699 Qianjin St, Changchun 130012, Jilin, Peoples R China
[3] Jilin Univ, Int Ctr Future Sci, 2699 Qianjin St, Changchun 130012, Jilin, Peoples R China
来源：
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2019年 / 52卷
基金：
中国国家自然科学基金;
关键词：
FraGen; graphical user interfaces; !text type='Python']Python[!/text] programing; real-space structure determination; model building;
D O I：
10.1107/S1600576719013256
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
FraGen is a real-space structure determination program capable of building structure models of inorganic extended frameworks. Despite its high efficiency in model building, it does not have a graphical user interface (GUI), which makes the input of instructions and the interpretation of results rather difficult. In this work, a Python GUI for FraGen has been developed. Using FraGen-GUI, users can easily prepare their instruction files for FraGen and visualize the corresponding output directly. More importantly, it can be used to remove duplicate models generated by FraGen, add bridging atoms that are missing in FraGen simulations and simulate XRD patterns for comparison with experimental results.
引用
收藏
页码：1455 / 1459
页数：5
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