Print all corrections applied on a Materials Project entry

print_corrections.py

"""
This example prints out the corrections applied by a Compatibility scheme
(e.g., MaterialsProjectCompatibility) in order to improve the accuracy of reaction energies
and phase diagrams.


To run this example, you should:

* have pymatgen (www.pymatgen.org) installed
* obtain a Materials Project API key (https://www.materialsproject.org/open)
* paste that API key in the MAPI_KEY variable below, e.g. MAPI_KEY = "foobar1234"

as well as:

* update MP_ID with the Materials Project id of the compound

For citation, see https://www.materialsproject.org/citing
"""

from __future__ import division
from pymatgen import MPRester
from pymatgen.entries.compatibility import MaterialsProjectCompatibility

if __name__ == "__main__":
    MAPI_KEY = None  # You must change this to your Materials API key! (or set MAPI_KEY env variable)
    MP_ID = "mp-19017"  # You must change this to the mp-id of your compound of interest

    mpr = MPRester(MAPI_KEY)  # object for connecting to MP Rest interface
    compat = MaterialsProjectCompatibility()  # sets energy corrections and +U/pseudopotential choice

    my_entry = mpr.get_entry_by_material_id(MP_ID)
    corrections_dict = compat.get_corrections_dict(my_entry)
    pretty_corrections = ["{}:{}".format(k, round(v, 3)) for k, v in corrections_dict.iteritems()]
    print "We are applying the following corrections (eV) to the user entry: {}".format(pretty_corrections)
    my_entry.correction = sum(corrections_dict.values())

    print "The sum of corrections is %.3f eV/atom so the new energy is %.3f eV/atom." % (my_entry.correction/my_entry.composition.num_atoms, my_entry.energy_per_atom)
    print "Note that corrections often cancel when computing reaction energies, so you must determine which corrections are non-cancelling for your reaction of interest."