COD

About

The Crystallography Open Database (COD):

Quote

The Crystallography Open Database (COD) is as of the time of writing the largest open-access collection of mineral, metal organic, organometallic, and small organic crystal structures, excluding biomolecules that are stored separately in the Protein Data Bank (PBD).

• COD Website
• COD Paper
• COD Web Search

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About this App

Simmate's cod app helps to download COD data & load it into the Simmate database.

Module	CLI	Workflows	Data
simmate.apps.cod

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Installation

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

   simmate config add cod
   

2. Ensure everything is configured correctly:

   simmate config test cod
   

3. Add new tables to your database:

   simmate database update
   

4. Download all COD datasets:

   simmate database download cod
   

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Datasets

Dataset	Disk Space	Rows (#)	SQL Table	Python Class
Structures	---	---	cod__structures	CodStructure

Tip

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

Example

python

from simmate.database import connect
from simmate.apps.cod.models import CodStructure

cod_sample_data = CodStructure.objects.to_dataframe()

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