Question from a beginner - uploading new structures


#1

Dear staff of the Materials Project, first, let me thank you for this wonderful project ! I follow it since some years and it is simply great. I am a beginner, so I have two very simple (and maybe) naive questions:

  1. If I upload a new structure via the crystal toolkit, can I then calculate for such structure the band structure, the DOS, the XRD pattern and the X-ray absorption ? If yes, how ?
    I have submitted two structures, montmorillonite (submitted quite long time ago) and deuterated ice, and both appear in my dashboard as submitted (if I click on “details” next to their formula, I get “URL not found”). But It is not clear to me how I can start some calculations on them.

  2. I find the nanoporous materials explorer very interesting, I am particularly interested in methane adsorption by zeolites. If I upload the structure of a new zeolite, is it possible to calculate the methane adsorption properties ?

I am sure I am missing many things in the way I should proceed, so any help is very welcome !

Thank you very much for your attention
Fabiana


#2

Hi Fabiana,

Thank you for your questions.

After you upload a structure via the crystal toolkit, if (1) it does not match a current structure and (2) we can calculate it (we have pseudo-potentials for all chemical elements, it’s an ordered crystal, etc.), then we add it to our queue, where its priority for calculation depends on other project priorities for computation.

It turns out that we have been very busy over the past several months, computing relaxed structures for tens of thousands of new compounds, some of which have been released. The good news is, it looks like user-submitted compounds are going to start running very soon. If your submissions don’t make any progress in a week or two, feel free to ping us again. Otherwise, there is nothing you need to do.

By default, we currently calculate the relaxed structure and, of the properties you mention, the XRD pattern. We plan to enable user requests for BS/DOS and XAS soon (as we have already for the elastic tensor and constants) – thanks for indicating interest!

The deuterated ice calculation will be rejected, as we do not calculate deuterium-containing compounds.

Our nanoporous materials data are provided entirely by the Nanoporous Materials Genome Center (NMGC). Feel free to contact them with your request re: your new zeolite.

Best,
Donny