The material IDs obtained through the following API are all computed using PBE / PBE+U (Optimize: MPRelaxSet, Static: MPScanRelaxSet), correct?
Not quite - MPRelaxSet
and MPScanRelaxSet
are both used for optimizations, whereas MPStaticSet
and MPScanStaticSet
are both used for statics. The difference is that MPRelaxSet
and MPStaticSet
are used for PBE GGA and PBE+U calculations, whereas MPScanRelaxSet
and MPScanStaticSet
are used for r2SCAN calculations.
Originally, MP did only PBE and PBE+U calculations. Around 2022, we switched to performing r2SCAN calculations preferentially. That’s why both input sets are used
If not, how can I identify which materials (currently on MP) are based on PBE / PBE+U, and which are based on r2SCAN?
Does the answer here help with this?