How To Query: which materials use the GGA/GGA+U functional for calculations, and which materials use the r2SCAN functional?

[WoGaho]

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Inquiry Regarding Computational Parameter Settings in the MP Database

Hi @WoGaho, all of the input sets the Materials Project uses are defined in the pymatgen python package, specifically pymatgen.io.vasp.sets. For data currently on MP, we use the MPRelaxSet for PBE / PBE+U (GGA / GGA+U) relaxations, and the MPScanRelaxSet for r2SCAN relaxations. (For single-point / static calculations, just change Relax → Static in the set name). You can find documentation about these legacy sets on our site. Please cite this paper when using data from MP We are currently in th…