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Graphical user interface for the program FraGen
Author(s) -
Wang Chao,
Wei Yueju,
Yang Bing,
Li Yi
Publication year - 2019
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576719013256
Subject(s) - python (programming language) , graphical user interface , computer science , bridging (networking) , user interface , interface (matter) , interpretation (philosophy) , programming language , human–computer interaction , operating system , computer network , bubble , maximum bubble pressure method
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.