That is an excellent start. If we don’t have such structures in our database, there is a good chance we are interested in processing and running calculations on your theoretical structures through our “MPComplete” service.
The way to do this on the website, one at a time for each structure, is to navigate to the Crystal Toolkit app, drag and drop your CIF file to inspect the structure, and then click the Submit Structure button below the structure visual preview. This will allow us to, depending on other internal calculation priorities, run calculations on your structure with our set of VASP input parameters. You can check on the status of submissions from your dashboard on the website.
Alternatively, if you are comfortable with Python programming, you can use this example to submit structures in bulk to us and include optional metadata.
Either way, we will record you as the author of the submission and you will get credited appropriately as having suggested the new structures if they do indeed converge and get added to our public database (with hull energy and all).