Store "corrected" entries for VASP MP runs

Quantum-Accelerators / quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

https://quantum-accelerators.github.io/quacc/

BSD 3-Clause "New" or "Revised" License

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Store "corrected" entries for VASP MP runs #1747

Closed Andrew-S-Rosen closed 6 months ago

Andrew-S-Rosen commented 6 months ago

What new feature would you like to see?

The VASP MP runs store the emmet task doc, which is based on the raw data. However, to make it 1:1 compatible with MP, one generally has to apply post-hoc corrections based on +U and anions. Rather than relying on the user to wade through this with the Pymatgen compatability classes, we should simply store that info in the output schema.

zulissimeta commented 6 months ago

It would also be great if these generated MP formation energies using the standard reference energies!