Database query for SCAN functional

[sandeep_Kumar]

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?

Thanks,
Sandeep

[munrojm]

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

– Jason

[siwen_wang]

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, mpr.thermo.search(chemsys=[‘Fe-Mn-Zn-O’],thermo_types=[‘R2SCAN’]), it returned nothing while mpr.thermo.search(chemsys=[‘Fe-Mn-Zn-O’],thermo_types=[‘GGA_GGA+U_R2SCAN’]) output some entries.