DFT relaxation of crystal structures (esp. to retrieve relaxed formation energy) achievable with atomate or atomate2 workflows?

You can generate the VASP input sets used for the relaxations on the Materials Project via the MPRelaxSet class in Pymatgen here. For clarity, it pulls the parameters from the MPRelaxSet.yaml file.

In atomate, you could run a structure optimization with these settings via wf_structure_optimization as noted here. Strictly speaking, if you are interested in energies, you probably also want to run the static calculation afterwards (e.g. via wf_static and the MPStaticSet).

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