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
).