OQMD

About

Quote

The OQMD is a database of DFT calculated thermodynamic and structural properties of [>1,200,000] materials, created in Chris Wolverton's group at Northwestern University.

• OQMD Website

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About this App

Simmate's oqmd app helps to download OQMD data & load it into the Simmate database.

Module	CLI	Workflows	Data
simmate.apps.oqmd

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Installation

1. Add oqmd to the list of installed Simmate apps with:

   simmate config add oqmd
   

2. Ensure everything is configured correctly:

   simmate config test oqmd
   

3. Add new tables to your database:

   simmate database update
   

4. Download all OQMD datasets:

   simmate database download oqmd
   

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Datasets

Dataset	Disk Space	Rows (#)	SQL Table	Python Class
Freedom Molecules	---	---	oqmd__structures	OqmdStructure

Tip

Read through our database guide to learn how to work with these datasets

Example

python

from simmate.database import connect
from simmate.apps.oqmd.models import OqmdStructure

oqmd_sample_data = OqmdStructure.objects.to_dataframe(limit=5_000)

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