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Atomate2: modular workflows for materials science

Ganose, Alex M. [Imperial College, London (United Kingdom)] (ORCID:0000000244863321)·Sahasrabuddhe, Hrushikesh [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000173464568)·Asta, Mark [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Beck, Kevin [Univ. of Arizona, Tucson, AZ (United States)]·Biswas, Tathagata [Universite Catholique de Louvain, Louvain-la-Neuve (Belgium)] (ORCID:0000000332482254)·Bonkowski, Alexander [RWTH Aachen Univ. (Germany)]·Bustamante, Joana [Federal Institute for Materials Research and Testing (BAM), Berlin (Germany)] (ORCID:0000000254693813)·Chen, Xin [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Chiang, Yuan [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Chrzan, Daryl C. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Clary, Jacob [National Renewable Energy Laboratory (NREL), Golden, CO (United States)]·Cohen, Orion A. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)]·Ertural, Christina [Federal Institute for Materials Research and Testing (BAM), Berlin (Germany)] (ORCID:0000000276965824)·Gallant, Max C. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·George, Janine [Federal Institute for Materials Research and Testing (BAM), Berlin (Germany); Friedrich Schiller Univ., Jena (Germany)] (ORCID:0000000189070336)·Gerits, Sophie [Univ. of Colorado, Boulder, CO (United States)]·Goodall, Rhys E. A. [Radical AI, Inc., New York, NY (United States)]·Guha, Rishabh D. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000319776039)·Hautier, Geoffroy [Dartmouth College, Hanover, NH (United States)]·Horton, Matthew [Microsoft Research AI for Science (United States)]·Inizan, T. J. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)]·Kaplan, Aaron D. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000334394856)·Kingsbury, Ryan S. [Princeton Univ., NJ (United States)] (ORCID:0000000271683967)·Kuner, Matthew C. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Li, Bryant [Univ. of California, Berkeley, CA (United States)] (ORCID:000000015482509X)·Linn, Xavier [Univ. of California, Berkeley, CA (United States)]·McDermott, Matthew J. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000240713000)·Mohanakrishnan, Rohith Srinivaas [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Naik, Aakash N. [Federal Institute for Materials Research and Testing (BAM), Berlin (Germany); Friedrich Schiller Univ., Jena (Germany)] (ORCID:0000000260716786)·Neaton, Jeffrey B. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Kavli Energy NanoScience Institute, Berkeley, CA (United States)]·Parmar, Shehan M. [Georgia Institute of Technology, Atlanta, GA (United States)] (ORCID:0000000220330862)·Persson, Kristin A. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000324955509)·Petretto, Guido [Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Matgenix SRL, Charleroi (Belgium). A6K Advanced Engineering Centre]·Purcell, Thomas A. R. [Univ. of Arizona, Tucson, AZ (United States); Fritz Haber Institute of the Max Planck Society, Berlin (Germany)] (ORCID:0000000345647206)·Ricci, Francesco [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Matgenix SRL, Charleroi (Belgium). A6K Advanced Engineering Centre] (ORCID:0000000226777227)·Rich, Benjamin [Univ. of Colorado, Boulder, CO (United States)] (ORCID:0000000328875944)·Riebesell, Janosh [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Radical AI, Inc., New York, NY (United States); Univ. of Cambridge (United Kingdom)] (ORCID:0000000152333462)·Rignanese, Gian-Marco [Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Matgenix SRL, Charleroi (Belgium). A6K Advanced Engineering Centre; WEL Research Institute, Wavre (Belgium)] (ORCID:0000000214221205)·Rosen, Andrew S. [Princeton Univ., NJ (United States)] (ORCID:0000000201417006)·Scheffler, Matthias [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)]·Schmidt, Jonathan [Eidgenoessische Technische Hochschule (ETH), Zurich (Switzerland)] (ORCID:0000000156856404)·Shen, Jimmy-Xuan [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)]·Sobolev, Andrei [Fritz Haber Institute of the Max Planck Society, Berlin (Germany); Molecular Simulations from First Principles – MS1P e.V., Berlin (Germany)]·Sundararaman, Ravishankar [Rensselaer Polytechnic Inst., Troy, NY (United States)] (ORCID:0000000206254592)·Tezak, Cooper [Univ. of Colorado, Boulder, CO (United States)]·Trinquet, Victor [Universite Catholique de Louvain, Louvain-la-Neuve (Belgium)] (ORCID:0009000121884824)·Varley, Joel B. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)]·Vigil-Fowler, Derek [National Renewable Energy Laboratory (NREL), Golden, CO (United States)]·Wang, Duo [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Waroquiers, David [Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Matgenix SRL, Charleroi (Belgium). A6K Advanced Engineering Centre]·Wen, Mingjian [Univ. of Electronic Science and Technology of China, Chengdu (China)] (ORCID:000000030013575X)·Yang, Han [Microsoft Research AI for Science (United States)]·Zheng, Hui [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Zheng, Jiongzhi [Dartmouth College, Hanover, NH (United States)] (ORCID:0000000198417477)·Zhu, Zhuoying [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Jain, Anubhav [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]
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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.

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Ganose, Alex M. [Imperial College, London (United Kingdom)] (ORCID:0000000244863321), Sahasrabuddhe, Hrushikesh [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000173464568), Asta, Mark [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Beck, Kevin [Univ. of Arizona, Tucson, AZ (United States)], Biswas, Tathagata [Universite Catholique de Louvain, Louvain-la-Neuve (Belgium)] (ORCID:0000000332482254), Bonkowski, Alexander [RWTH Aachen Univ. (Germany)], Bustamante, Joana [Federal Institute for Materials Research and Testing (BAM), Berlin (Germany)] (ORCID:0000000254693813), Chen, Xin [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Chiang, Yuan [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Chrzan, Daryl C. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Clary, Jacob [National Renewable Energy Laboratory (NREL), Golden, CO (United States)], Cohen, Orion A. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)], Ertural, Christina [Federal Institute for Materials Research and Testing (BAM), Berlin (Germany)] (ORCID:0000000276965824), Gallant, Max C. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], George, Janine [Federal Institute for Materials Research and Testing (BAM), Berlin (Germany); Friedrich Schiller Univ., Jena (Germany)] (ORCID:0000000189070336), Gerits, Sophie [Univ. of Colorado, Boulder, CO (United States)], Goodall, Rhys E. A. [Radical AI, Inc., New York, NY (United States)], Guha, Rishabh D. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000319776039), Hautier, Geoffroy [Dartmouth College, Hanover, NH (United States)], Horton, Matthew [Microsoft Research AI for Science (United States)], Inizan, T. J. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)], Kaplan, Aaron D. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000334394856), Kingsbury, Ryan S. [Princeton Univ., NJ (United States)] (ORCID:0000000271683967), Kuner, Matthew C. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Li, Bryant [Univ. of California, Berkeley, CA (United States)] (ORCID:000000015482509X), Linn, Xavier [Univ. of California, Berkeley, CA (United States)], McDermott, Matthew J. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000240713000), Mohanakrishnan, Rohith Srinivaas [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Naik, Aakash N. [Federal Institute for Materials Research and Testing (BAM), Berlin (Germany); Friedrich Schiller Univ., Jena (Germany)] (ORCID:0000000260716786), Neaton, Jeffrey B. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Kavli Energy NanoScience Institute, Berkeley, CA (United States)], Parmar, Shehan M. [Georgia Institute of Technology, Atlanta, GA (United States)] (ORCID:0000000220330862), Persson, Kristin A. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000324955509), Petretto, Guido [Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Matgenix SRL, Charleroi (Belgium). A6K Advanced Engineering Centre], Purcell, Thomas A. R. [Univ. of Arizona, Tucson, AZ (United States); Fritz Haber Institute of the Max Planck Society, Berlin (Germany)] (ORCID:0000000345647206), Ricci, Francesco [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Matgenix SRL, Charleroi (Belgium). A6K Advanced Engineering Centre] (ORCID:0000000226777227), Rich, Benjamin [Univ. of Colorado, Boulder, CO (United States)] (ORCID:0000000328875944), Riebesell, Janosh [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Radical AI, Inc., New York, NY (United States); Univ. of Cambridge (United Kingdom)] (ORCID:0000000152333462), Rignanese, Gian-Marco [Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Matgenix SRL, Charleroi (Belgium). A6K Advanced Engineering Centre; WEL Research Institute, Wavre (Belgium)] (ORCID:0000000214221205), Rosen, Andrew S. [Princeton Univ., NJ (United States)] (ORCID:0000000201417006), Scheffler, Matthias [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)], Schmidt, Jonathan [Eidgenoessische Technische Hochschule (ETH), Zurich (Switzerland)] (ORCID:0000000156856404), Shen, Jimmy-Xuan [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)], Sobolev, Andrei [Fritz Haber Institute of the Max Planck Society, Berlin (Germany); Molecular Simulations from First Principles – MS1P e.V., Berlin (Germany)], Sundararaman, Ravishankar [Rensselaer Polytechnic Inst., Troy, NY (United States)] (ORCID:0000000206254592), Tezak, Cooper [Univ. of Colorado, Boulder, CO (United States)], Trinquet, Victor [Universite Catholique de Louvain, Louvain-la-Neuve (Belgium)] (ORCID:0009000121884824), Varley, Joel B. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)], Vigil-Fowler, Derek [National Renewable Energy Laboratory (NREL), Golden, CO (United States)], Wang, Duo [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Waroquiers, David [Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Matgenix SRL, Charleroi (Belgium). A6K Advanced Engineering Centre], Wen, Mingjian [Univ. of Electronic Science and Technology of China, Chengdu (China)] (ORCID:000000030013575X), Yang, Han [Microsoft Research AI for Science (United States)], Zheng, Hui [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Zheng, Jiongzhi [Dartmouth College, Hanover, NH (United States)] (ORCID:0000000198417477), Zhu, Zhuoying [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Jain, Anubhav [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]. 2025-07-01. Atomate2: modular workflows for materials science. https://doi.org/10.1039/d5dd00019j

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