Suppose, hypothetically, that I found a new structure for a particular material that appears to be lower in energy (PBE, so same as the older MP results) than anything reported on the web site. Are the MP developers interested in this? Is there a place to suggest new structures to be added?
That’s a great question. Yes, we are definitely interested in users suggesting new structures for us to calculate or even contribute their MP-compatible calculations directly. We haven’t developed a service for it, yet, but we have internal mechanisms in place to integrate external calculations/suggestions.
@Aaron_Kaplan what would be the best place to point @noam.bernstein to for guidance on how to run an MP-compatible calculation or validate an existing calculation on his end?
If you want to validate an existing DFT calculation, @matthewkuner and I are currently working on a validator that will soon be released to PyPI as a pymatgen add on package. You can pip install the developmental version from git for now
For running a new MP-compliant calculation in atomate2, I’ve put together a python script with some instructions that you can find here
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