AFLOW

About

Quote

Automatic FLOW (AFLOW) is "a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds" that is used to generate "a globally available database of [>3,500,000] material compounds with over [>725,000,000] calculated properties, and growing".

• AFLOW Website
• AFLOW Paper
• AFLOW Prototype Encyclopedia

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About this App

Simmate's aflow app helps to download AFLOW data & load it into the Simmate database.

Module	CLI	Workflows	Data
simmate.apps.aflow

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Installation

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

   simmate config add aflow
   

2. Ensure everything is configured correctly:

   simmate config test aflow
   

3. Add new tables to your database:

   simmate database update
   

4. Download all AFLOW datasets:

   simmate database download aflow
   

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Datasets

Dataset	Disk Space	Rows (#)	SQL Table	Python Class
Prototypes	---	---	aflow__prototypes	AflowPrototype
Structures	---	---	aflow__structures	AflowStructure

Tip

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

Example

python

from simmate.database import connect
from simmate.apps.aflow.models import AflowPrototype, AflowStructure

prototype_data = AflowPrototype.objects.to_dataframe()

structures_sample_data = AflowStructure.objects.to_dataframe(limit=5_000)

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