Atomate2: Modular workflows for materials science
Abstract
High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2’s improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science.
Authors 52
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Affiliation as printed
Imperial College London
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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Affiliation as printed
UCLouvain
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Alexander Bonkowski Aachen
Affiliation as printed
RWTH Aachen University
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Federal Institute For Materials Research and Testing
Affiliation as printed
Federal Institute For Materials Research and Testing
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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National Laboratory of the Rockies
Affiliation as printed
National Renewable Energy Laboratory
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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Federal Institute For Materials Research and Testing
Affiliation as printed
Federal Institute For Materials Research and Testing
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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Federal Institute For Materials Research and Testing · Friedrich Schiller University Jena
Affiliation as printed
Federal Institute For Materials Research and Testing
Friedrich Schiller University Jena
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University of Colorado Boulder
Affiliation as printed
University of Colorado Boulder
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Affiliation as printed
Radical AI
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Lawrence Berkeley National Laboratory
Affiliation as printed
Lawrence Berkeley National Laboratory
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Affiliation as printed
Dartmouth College
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Affiliation as printed
Microsoft Research
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Lawrence Berkeley National Laboratory
Affiliation as printed
Lawrence Berkeley National Laboratory
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Affiliation as printed
Princeton University
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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University of California, Berkeley
Affiliation as printed
University of California, Berkeley
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University of California, Berkeley
Affiliation as printed
University of California, Berkeley
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Lawrence Berkeley National Laboratory
Affiliation as printed
Lawrence Berkeley National Laboratory
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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Federal Institute For Materials Research and Testing · Friedrich Schiller University Jena
Affiliation as printed
Federal Institute For Materials Research and Testing
Friedrich Schiller University Jena
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Lawrence Berkeley National Laboratory · Kavli Energy NanoScience Institute · University of California, Berkeley
Affiliation as printed
Kavli Energy NanoScience Institute
Lawrence Berkeley National Laboratory
University of California, Berkeley
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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Affiliation as printed
Matgenix SRL
UCLouvain
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University of Arizona · Fritz Haber Institute of the Max Planck Society
Affiliation as printed
Fritz Haber Institute of the Max Planck Society
University of Arizona
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Lawrence Berkeley National Laboratory · University of California, Berkeley
Affiliation as printed
Lawrence Berkeley National Laboratory
University of California, Berkeley
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University of Colorado Boulder
Affiliation as printed
University of Colorado Boulder
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Lawrence Berkeley National Laboratory · University of Cambridge
Affiliation as printed
Lawrence Berkeley National Laboratory
Radical AI
University of Cambridge
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Affiliation as printed
Matgenix SRL
UCLouvain
WEL Research Institute
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Affiliation as printed
Princeton University
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Fritz Haber Institute of the Max Planck Society
Affiliation as printed
Fritz Haber Institute of the Max Planck Society
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Affiliation as printed
ETH Zurich
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Lawrence Livermore National Laboratory
Affiliation as printed
Lawrence Livermore National Laboratory
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Rensselaer Polytechnic Institute
Affiliation as printed
Rensselaer Polytechnic Institute
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University of Colorado Boulder
Affiliation as printed
University of Colorado Boulder
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Affiliation as printed
UCLouvain
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Lawrence Livermore National Laboratory
Affiliation as printed
Lawrence Livermore National Laboratory
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National Laboratory of the Rockies
Affiliation as printed
National Renewable Energy Laboratory
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Lawrence Berkeley National Laboratory
Affiliation as printed
Lawrence Berkeley National Laboratory
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Affiliation as printed
Matgenix SRL
UCLouvain
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Affiliation as printed
University of Houston
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Affiliation as printed
Microsoft Research
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Lawrence Berkeley National Laboratory
Affiliation as printed
Lawrence Berkeley National Laboratory
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Affiliation as printed
Dartmouth College
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Lawrence Berkeley National Laboratory
Affiliation as printed
Lawrence Berkeley National Laboratory
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Lawrence Berkeley National Laboratory
Affiliation as printed
Lawrence Berkeley National Laboratory
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