A Practical Python API for Querying AFLOWLIB

TL;DR

This paper introduces a user-friendly Python API for accessing aflowlib's materials data, simplifying data retrieval and integration with scientific Python tools, thus lowering the barrier for researchers.

Contribution

It presents a high-level Python API that enables immediate, easy access to aflowlib data using standard Python features, improving usability over existing query methods.

Findings

Enables direct data access with standard Python operators.

Provides automatic deserialization into numpy arrays and Python objects.

Facilitates integration with other Python materials science packages.

Abstract

Large databases such as aflowlib.org provide valuable data sources for discovering material trends through machine learning. Although a REST API and query language are available, there is a learning curve associated with the AFLUX language that acts as a barrier for new users. Additionally, the data is stored using non-standard serialization formats. Here we present a high-level API that allows immediate access to the aflowlib data using standard python operators and language features. It provides an easy way to integrate aflowlib data with other python materials packages such as ase and quippy, and provides automatic deserialization into numpy arrays and python objects. This package is available via "pip install aflow".