Get data from the Catalysis Explorer

The data contributed by the Open Catalyst Project (MPContribs landing page) can be retrieved programmatically using the mpcontribs-client library. Since it’s a pretty big dataset I recommend using an appropriate query to reduce the number of results and also restrict the returned fields. The list of filters is available here. Below some example code.

from mpcontribs.client import Client

client = Client(project="open_catalyst_project")

# example queries - filters can be combined in same `query`
query = {"data__mpid__in": ["mp-134", "mp-871"]}  # filter by MP id's
query = {"formula__contains": "Fe"} # filter formula by substring
query = {"data__adsorptionEnergy__gt": 0.5} # filter by adsorption energy

fields = [  # fields to return
    "id", "identifier", "formula", "data.mpid", "data.adsorptionEnergy"
]

client.query_contributions(query=query, fields=fields, paginate=True)
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