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materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
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Mix GGA/GGAU/RSCAN not available as compatibility? #3943

Open Jeff-oakley opened 1 month ago

Jeff-oakley commented 1 month ago

Feature Requested

It seems that mix GGA/GGAU/R2SCAN is not available as a compatibility option? I did not see that class in pymatgen.entries.compatibility. However in the paper below, it has been indicated that this workflow is already implemented.

https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.013801

Maybe I missunderstand something here? Any instructions will be greatly appreciated.

This is also important as now the phase diagram from mprester are different from the one in materials project website.

Proposed Solution

Implement it. I suppose it should already be existing somewhere given that paper is already published.

Relevant Information

No response

esoteric-ephemera commented 1 month ago

Hi @Jeff-oakley, this is implemented in pymatgen.entries.mixing_scheme as MaterialsProjectDFTMixingScheme