find_struct_in_mp.py

#!/usr/bin/env python

import argparse
from pymatgen.core.structure import IStructure
from pymatgen.matproj.rest import MPRester
from pymatgen.analysis.structure_matcher import StructureMatcher,\
    ElementComparator

parser = argparse.ArgumentParser(
    description="""find_struct_in_mp is a script that reads structures from
    files and looks for matching structures in the Materials Project and
    returns the matching materials ids.""",
    epilog="Author: Shyue Ping Ong"
)

parser.add_argument("filenames", metavar="filenames", type=str, nargs="+",
                    help="""Filenames to read structure from. The filenames can
                    be a CIF, POSCAR, or any other structure file supported
                    by pymatgen's smartio.""")
args = parser.parse_args()

#You may need to put in your API key or set your MAPI_KEY environment variable.
r = MPRester()
m = StructureMatcher(comparator=ElementComparator())

for fname in args.filenames:
    s = IStructure.from_file(fname)
    formula = s.composition.reduced_formula
    data = r.get_data(formula, prop="structure")

    matches = filter(lambda d: m.fit(s, d["structure"]), data)

    print("Filename: {}".format(fname))
    if matches:
        print("Matching material ids:")
        for d in matches:
            print("- {mid} (link: http://www.materialsproject.org/materials/"
                  "{mid})".format(mid=d["material_id"]))
    else:
        print("Structure not found in Materials Project")
    print