CLEASE: A versatile and user-friendly implementation of Cluster Expansion method

Jinhyun Chang*, David Kleiven, Marko Melander, Jaakko Akola, Juan Maria García Lastra, Tejs Vegge

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large configurational space, which makes it practically impossible to be explored manually using first-principles calculations such as density functional theory (DFT) due to the high computational costs. Consequently, the use of methods such as cluster expansion (CE) is vital in enhancing our understanding of the disordered materials. CE dramatically reduces the computational cost by mapping the first-principles calculation results on to a Hamiltonian which is much faster to evaluate. In this work, we present our implementation of the CE method, which is integrated as a part of the Atomic Simulation Environment (ASE) open-source package. The versatile and user-friendly code automates the complex set up and construction procedure of CE while giving the users the flexibility to tweak the settings and to import their own structures and previous calculation results. Recent advancements such as regularization techniques from machine learning are implemented in the developed code. The code allows the users to construct CE on any bulk lattice structure, which makes it useful for a wide range of applications involving complex materials. We demonstrate the capabilities of our implementation by analyzing the two example materials with varying complexities: a binary metal alloy and a disordered lithium chromium oxyfluoride.
Original languageEnglish
Article number325901
JournalJournal of Physics: Condensed Matter
Volume31
Issue number32
Number of pages14
ISSN0953-8984
DOIs
Publication statusPublished - 2019

Keywords

  • Cluster Expansion
  • Monte Carlo
  • Disordered materials
  • Battery material
  • Alloys

Cite this

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title = "CLEASE: A versatile and user-friendly implementation of Cluster Expansion method",
abstract = "Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large configurational space, which makes it practically impossible to be explored manually using first-principles calculations such as density functional theory (DFT) due to the high computational costs. Consequently, the use of methods such as cluster expansion (CE) is vital in enhancing our understanding of the disordered materials. CE dramatically reduces the computational cost by mapping the first-principles calculation results on to a Hamiltonian which is much faster to evaluate. In this work, we present our implementation of the CE method, which is integrated as a part of the Atomic Simulation Environment (ASE) open-source package. The versatile and user-friendly code automates the complex set up and construction procedure of CE while giving the users the flexibility to tweak the settings and to import their own structures and previous calculation results. Recent advancements such as regularization techniques from machine learning are implemented in the developed code. The code allows the users to construct CE on any bulk lattice structure, which makes it useful for a wide range of applications involving complex materials. We demonstrate the capabilities of our implementation by analyzing the two example materials with varying complexities: a binary metal alloy and a disordered lithium chromium oxyfluoride.",
keywords = "Cluster Expansion, Monte Carlo, Disordered materials, Battery material, Alloys",
author = "Jinhyun Chang and David Kleiven and Marko Melander and Jaakko Akola and {Garc{\'i}a Lastra}, {Juan Maria} and Tejs Vegge",
year = "2019",
doi = "10.1088/1361-648X/ab1bbc",
language = "English",
volume = "31",
journal = "Journal of Physics: Condensed Matter",
issn = "0953-8984",
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}

CLEASE: A versatile and user-friendly implementation of Cluster Expansion method. / Chang, Jinhyun; Kleiven, David ; Melander, Marko ; Akola, Jaakko ; García Lastra, Juan Maria; Vegge, Tejs.

In: Journal of Physics: Condensed Matter, Vol. 31, No. 32, 325901, 2019.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

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AU - Chang, Jinhyun

AU - Kleiven, David

AU - Melander, Marko

AU - Akola, Jaakko

AU - García Lastra, Juan Maria

AU - Vegge, Tejs

PY - 2019

Y1 - 2019

N2 - Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large configurational space, which makes it practically impossible to be explored manually using first-principles calculations such as density functional theory (DFT) due to the high computational costs. Consequently, the use of methods such as cluster expansion (CE) is vital in enhancing our understanding of the disordered materials. CE dramatically reduces the computational cost by mapping the first-principles calculation results on to a Hamiltonian which is much faster to evaluate. In this work, we present our implementation of the CE method, which is integrated as a part of the Atomic Simulation Environment (ASE) open-source package. The versatile and user-friendly code automates the complex set up and construction procedure of CE while giving the users the flexibility to tweak the settings and to import their own structures and previous calculation results. Recent advancements such as regularization techniques from machine learning are implemented in the developed code. The code allows the users to construct CE on any bulk lattice structure, which makes it useful for a wide range of applications involving complex materials. We demonstrate the capabilities of our implementation by analyzing the two example materials with varying complexities: a binary metal alloy and a disordered lithium chromium oxyfluoride.

AB - Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large configurational space, which makes it practically impossible to be explored manually using first-principles calculations such as density functional theory (DFT) due to the high computational costs. Consequently, the use of methods such as cluster expansion (CE) is vital in enhancing our understanding of the disordered materials. CE dramatically reduces the computational cost by mapping the first-principles calculation results on to a Hamiltonian which is much faster to evaluate. In this work, we present our implementation of the CE method, which is integrated as a part of the Atomic Simulation Environment (ASE) open-source package. The versatile and user-friendly code automates the complex set up and construction procedure of CE while giving the users the flexibility to tweak the settings and to import their own structures and previous calculation results. Recent advancements such as regularization techniques from machine learning are implemented in the developed code. The code allows the users to construct CE on any bulk lattice structure, which makes it useful for a wide range of applications involving complex materials. We demonstrate the capabilities of our implementation by analyzing the two example materials with varying complexities: a binary metal alloy and a disordered lithium chromium oxyfluoride.

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