How do the results get posted in your database?

Hi, my professor wants to know how do the results, like bands, DOS, etc. get posted in your database. Can users submit their results from their calculations to your database? or the calculations have to be done on your computing clusters/NERSC?

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To ensure consistency across our large collection of materials, we do a core set of calculations according to MPWorks workflows that we run on our own computing resources (principally NERSC at this time).

Users can (and are encouraged to!) submit structures to us, e.g. via our Crystal Toolkit web app (video walkthrough):

  1. Load a structure, either by MP-ID or through file upload.
  2. (Optional) Modify an existing structure to create a novel compound.
  3. Click the “Submit Structure” button under the structure view.
  4. Check your Dashboard for updates.

If our structure matcher determine that your structure is unique, we will compute the properties of your submitted compound and the results will appear on the website.

As for submitting your own calculation results, e.g. for other properties of the same structure or the same properties but using different input parameters, we’re developing a user-contribution framework that is not live yet but that we’d be happy to discuss once you’ve ensured that your compounds of interest are in our database (e.g. via suggesting the structures as detailed above).

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