Partial Charges for Materials

Materials Project
1

Hi,

I’m trying to find partial charges (e.g. Bader, DDEC) for bulk crystals in materials project (i.e. not molecules, MOFs).

Are these available anywhere?

Best,

Thomas

2

Hi @Thomas_Warford, there was a batch of Bader charge analyses performed on the MP charge densities (CHGCARs and AECCARs) by @Martin_Siron1, who generously contributed these back to MP.

I’ve made these available via MPContribs - after running pip install mpcontribs-client, you can retrieve all of the bader-charge decorated structures using the normal API client:

from mp_api.client import MPRester
from pymatgen.core import Structure
from mpcontribs.client import Attachment
from monty.serialization import loadfn, dumpfn

with MPRester() as mpr:
    attachment_ids = {
        entry["attachments"][0]["id"] for entry in mpr.contribs.query_contributions(
            {"project": "mp_charges"},
            fields=["attachments"],
            paginate=True,
        )["data"]
    }
    paths = mpr.contribs.download_attachments(list(attachment_ids))

structures = {}
for path in paths:
    entries = loadfn(path)
    for entry in entries:
        structure = Structure.from_str(
            Attachment(entry).unpack(), fmt = "json"
        )
        structures[structure.properties["task_id"]] = structure
dumpfn(structures, "mp_structures_with_bader.json.gz")
2 Likes
3

Great! Thank you both for making this accessible.

4

@Aaron_Kaplan @Martin_Siron1 I have a question about the data: why are there multiple taskids for most materialids?

5

There are typically multiple tasks which compose a material in MP, see this docs page for an explanation or here for an example

1 Like