Database query for SCAN functional

Dear Users,

Is it possible to query a database for new r2SCAN meta-GGA calculations from the Materials Project database? How can one query these materials using MPRester?


Hi @sandeep_Kumar, sorry for the late reply. You can query for the materials using the thermo endpoint. Specifically, you can use['GGA_GGA+U_R2SCAN']) to get all materials with an R2SCAN calculation.

– Jason

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Hello @munrojm. I’m wondering what’s the difference between thermo_types=[‘GGA_GGA+U_R2SCAN’] and thermo_types=[‘R2SCAN’]. I tested several binary-metal oxide queries and it seems like these two thermo types can return the same energy. But when I tested ternary-metal oxide, for example,[‘Fe-Mn-Zn-O’],thermo_types=[‘R2SCAN’]), it returned nothing while[‘Fe-Mn-Zn-O’],thermo_types=[‘GGA_GGA+U_R2SCAN’]) output some entries.

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