Graphical user interface for the program FraGen

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.

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