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    <id>63575</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>30</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>article</type>
    <publisherName>Royal Society of Chemistry (RSC)</publisherName>
    <publisherPlace>Cambridge</publisherPlace>
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    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">Atomate2: Modular workflows for materials science</title>
    <abstract language="eng">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.</abstract>
    <parentTitle language="eng">Digital discovery</parentTitle>
    <identifier type="issn">2635-098X</identifier>
    <identifier type="doi">10.1039/d5dd00019j</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-635759</identifier>
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    <enrichment key="date_peer_review">16.07.2025</enrichment>
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    <licence>Creative Commons - Namensnennung 3.0</licence>
    <author>Alex M. Ganose</author>
    <author>Hrushikesh Sahasrabuddhe</author>
    <author>Mark Asta</author>
    <author>Kevin Beck</author>
    <author>Tathagata Biswas</author>
    <author>Alexander Bonkowski</author>
    <author>Joana Bustamante</author>
    <author>Xin Chen</author>
    <author>Yuan Chiang</author>
    <author>Daryl C. Chrzan</author>
    <author>Jacob Clary</author>
    <author>Orion A. Cohen</author>
    <author>Christina Ertural</author>
    <author>Max C. Gallant</author>
    <author>Janine George</author>
    <author>Sophie Gerits</author>
    <author>Rhys E. A. Goodall</author>
    <author>Rishabh D. Guha</author>
    <author>Geoffroy Hautier</author>
    <author>Matthew Horton</author>
    <author>T. J. Inizan</author>
    <author>Aaron D. Kaplan</author>
    <author>Ryan S. Kingsbury</author>
    <author>Matthew C. Kuner</author>
    <author>Bryant Li</author>
    <author>Xavier Linn</author>
    <author>Matthew J. McDermott</author>
    <author>Rohith Srinivaas Mohanakrishnan</author>
    <author>Aakash A. Naik</author>
    <author>Jeffrey B. Neaton</author>
    <author>Shehan M. Parmar</author>
    <author>Kristin A. Persson</author>
    <author>Guido Petretto</author>
    <author>Thomas A. R. Purcell</author>
    <author>Francesco Ricci</author>
    <author>Benjamin Rich</author>
    <author>Janosh Riebesell</author>
    <author>Gian-Marco Rignanese</author>
    <author>Andrew S. Rosen</author>
    <author>Matthias Scheffler</author>
    <author>Jonathan Schmidt</author>
    <author>Jimmy-Xuan Shen</author>
    <author>Andrei Sobolev</author>
    <author>Ravishankar Sundararaman</author>
    <author>Cooper Tezak</author>
    <author>Victor Trinquet</author>
    <author>Joel B. Varley</author>
    <author>Derek Vigil-Fowler</author>
    <author>Duo Wang</author>
    <author>David Waroquiers</author>
    <author>Mingjian Wen</author>
    <author>Han Yang</author>
    <author>Hui Zheng</author>
    <author>Jiongzhi Zheng</author>
    <author>Zhuoying Zhu</author>
    <author>Anubhav Jain</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Automation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Materials design</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT workflows</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phonons</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermal conductivity</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Bonding analysis</value>
    </subject>
    <collection role="ddc" number="62">Ingenieurwissenschaften</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="institutes" number="">6.0 Abteilungsleitung und andere</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/63575/d5dd00019j.pdf</file>
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