A graphical user interface has been developed for the Pymatgen middleware which powers The Materials Project. The GUI exploits a subset of the many features Pymatgen has to offer and allows scientists to have easy access to Pymatgen. This interface is also meant to serve as a foundation for future developers to create custom interfaces for their own material computation research software that is supported by Pymatgen. Some key features in this regard include graphical display capabilities for computational data. An example of this in the current configuration is the ability to plot the X-Ray Absorption near Edge Spectroscopy (XANES) cross section from a FEFF9 XMU.dat output file. Other key features include being able to visualize a 3D crystal structure, plotting an LDOS from FEFF9 LDOS00.dat file, being able to display a structure from of your own creation or retrieve and display a structure from the Lawrence Berkeley National Lab Materials Project database, create a feff.inp file from a displayed structure, and being able to parse through the VASP run files that are typically arranged in a one level deep directory tree. My graphical user interface for Pymatgen is accessible to run online and download on www.Materialshub.org.
|Title of host publication||Proceedings of the IEEE International Conference on Software Engineering and Service Sciences, ICSESS|
|Editors||M. Surendra Prasad Babu, Li Wenzheng, Eric Tsui|
|Number of pages||5|
|State||Published - Oct 21 2014|
|Event||2014 5th IEEE International Conference on Software Engineering and Service Science, ICSESS 2014 - Beijing, China|
Duration: Jun 27 2014 → Jun 29 2014
|Name||Proceedings of the IEEE International Conference on Software Engineering and Service Sciences, ICSESS|
|Conference||2014 5th IEEE International Conference on Software Engineering and Service Science, ICSESS 2014|
|Period||6/27/14 → 6/29/14|
Bibliographical notePublisher Copyright:
© 2014 IEEE.
- Material Science
- Tkinter(TK) - Python graphical user interface toolkit
ASJC Scopus subject areas