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A User-friendly and Powerful R Analysis of Large-scale Datasets

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CLEASE: a versatile and user-friendly implementation of cluster expansion method.

Jin Hyun Chang¹, David Kleiven, Marko Melander

¹Department of Energy Conversion and Storage, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|April 24, 2019

Summary

We developed a new, user-friendly cluster expansion (CE) code integrated into the Atomic Simulation Environment (ASE) package. This tool efficiently explores disordered materials, reducing computational costs for scientific discovery.

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Area of Science:

Materials Science
Computational Chemistry
Solid-State Physics

Background:

Disordered materials like multicomponent alloys and mixed metal oxides/oxyfluorides are crucial but computationally challenging to study.
Exploring their vast configurational space manually with first-principles methods (e.g., density functional theory) is often infeasible due to high computational demands.

Purpose of the Study:

To present a new, integrated implementation of the cluster expansion (CE) method within the Atomic Simulation Environment (ASE) open-source package.
To provide a versatile and user-friendly tool for automating the setup and construction of CE models for disordered materials.

Main Methods:

Implementation of the cluster expansion (CE) method.
Integration into the Atomic Simulation Environment (ASE) package.
Incorporation of machine learning regularization techniques.

Main Results:

The developed code automates CE model construction for any bulk lattice structure.
It offers flexibility for users to customize settings and import existing data.
Demonstrated capabilities on a binary metal alloy and a disordered lithium chromium oxyfluoride.

Conclusions:

The implemented CE code significantly reduces computational costs for studying disordered materials.
It enhances the understanding of complex materials by enabling efficient exploration of configurational space.
The tool is applicable to a wide range of materials science and chemistry research.