Contributing results with Vanderwaal functional


#1

Hi

I just came across MPContrib, which allows the users to contribute their to materials project. We have a database of layered materials which is based on materials project data but re-optimized with vanderwaal functional for both bulk and layered materials. We also have Tran-Blaha modified Becke-Johnson potential based bandgaps and dielectric function calculations. Most of calculations have an associated mpid.

The database is provided at https://www.ctcms.nist.gov/~knc6/JVASP.html and the paper is available at https://www.nature.com/articles/s41598-017-05402-0 .

I was wondering if the JARVIS-DFT data could be integrated with MP through MPContrib? Please let me know.

Best,
Kamal Choudhary


#2

Hi Kamal,

we’d be happy to integrate your calculation results into MP. Your data would be an excellent use case for MPContribs. Please contact me via email to phuck at lbl.gov and we can set up a brief phone call to discuss your contribution.

best,
Patrick