Adding Energy Corrections to Custom Entries

To use the outputs of custom DFT calculations in conjunction with the entries from the Materials Project (provided the custom calculations are run with the same settings) , a series of corrections have to applied to the outputs of the calculation:

from pymatgen.io.vasp import Vasprun
from pymatgen.entries.computed_entries import ComputedStructureEntry
from pymatgen.entries.compatibility import MaterialsProject2020Compatibility

vasprun = Vasprun("vasprun.xml")
processed_entry = ComputedStructureEntry(
    structure = vasprun.structures[-1],
    energy = vasprun.final_energy,
    parameters = {'run_type': 'GGA', 'potcar_symbols': vasprun.potcar_symbols}
)
processed_entry.energy_adjustments = MaterialsProject2020Compatibility().get_adjustments(cse)

For structures containing anions, another correction has to be applied by supplying oxidation states:

from pymatgen.entries.compatibility import MaterialsProject2020Compatibility
from pymatgen.analysis.bond_valence import BVAnalyzer

#if oxidation states are not known a-priori, use Bond Valences to assign them
try:
    bva = BVAnalyzer()
    entry.data["oxidation_states"] = {
        site.species.elements[0].name : bva.get_valences(entry.structure)[i]
        for i, site in enumerate(entry.structure)
    }
except Exception as exc:
    oxi_states = entry.composition.oxi_state_guesses()
    if len(oxi_states) > 0:
        entry.data["oxidation_states"] = oxi_states[0]

processed_entry = MaterialsProject2020Compatibility()
processed_entry.process_entry(entry)

Then the computed structure entry will contain an individual list of energy corrections, accessible through processed_entry.energy_adjustments, an overall correction value in processed_entry.corrections, and a final corrected energy in processed_entry.energy or processed_entry.energy_per_atom .