Get data from the Catalysis Explorer

Materials Project
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1

Is there a way to get mp-ids and some properties from the Catalysis Explorer tab from Materials Project but didn’t know how since the properties from the site are not in MPDataDoc.

I saw that the info from the Catalysis Explorer tab is contributed by the Open Catalyst Project so I assume it’s a little different?

Basically I ultimately want to get a dataset of materials with their mpid and adsorption energy for H.

Thanks in advance!

2

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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3

Thank you!! This helps a lot~

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