[RMCProfile-users] Little Tool for Structure Configuration

[Zhang, Yuanpeng]

Dear RMCProfile Users,

Happy New Year!

Just want to share an interesting tool that we developed recently for structure configuration visualization and preparation. The tool is available publicly at https://addie.ornl.gov/conf_viewer

First, it can be used for viewing CIF or RMCProfile config conveniently on the web -- the intention for sure is NOT to replace the local tools such as CrystalMaker, VESTA, OVITO, etc. but could be used a handy tool on the web with easy access.

Built on top of the powerful `data2config` tool (credit to Martin Dove), this tool can be used as a converter between CIF and RMCProfile config. This seems redundant, but 1) easy access via the web is a thing, 2) `data2config` itself cannot deal with some practical situations -- for example, when the same type of atom occupies two different sites with different occupancies, we would have issues with `data2config`, in which case one has to play around with the CIF and generate the structure in a workaround way. I built some Python wrapper around `data2config` concerning such complicated practical situations and through the web interface, we could submit a general CIF to generate RMCProfile configuration without extra efforts.

You are welcome to test it out and if any comments/feedback, please feel free to get in touch with myself (zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov>) or leave comments here (https://powder.ornl.gov/forum/forumdisplay.php?fid=22)

Cheers,
Yuanpeng

--

Dr. Yuanpeng Zhang
Neutron Scattering Scientist
Spallation Neutron Source

Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov> | Web: https://www.iris2020.net<https://www.iris2020.net/>
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