Atomate2: modular workflows for materials science.

Journal: Digital discovery
Published Date: Jul 1, 2025

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

  • Alex M Ganose
    Department of Chemistry, Imperial College London London W12 0BZ UK a.ganose@imperial.ac.uk.
  • Hrushikesh Sahasrabuddhe
    Department of Materials Science and Engineering, University of California Berkeley California 94720 USA.
  • Mark Asta
    Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
  • Kevin Beck
    Miltenyi Biotec Inc., San Diego, CA, USA.
  • Tathagata Biswas
    UCLouvain, Institut de la Matière Condensée et des Nanosciences, Université catholique de Louvain Chemin des Étoiles 8, Louvain-la-Neuve 1348 Belgium.
  • Alexander Bonkowski
    Institute of Physical Chemistry, RWTH Aachen University 52074 Aachen Germany.
  • Joana Bustamante
    Department Materials Chemistry, Federal Institute for Materials Research and Testing (BAM) Berlin Germany.
  • Xin Chen
    University of Nottingham, Nottingham, United Kingdom.
  • Yuan Chiang
    Department of Materials Science and Engineering, University of California Berkeley California 94720 USA.
  • Daryl C Chrzan
    Department of Materials Science and Engineering, University of California Berkeley California 94720 USA.
  • Jacob Clary
    National Renewable Energy Laboratory Golden Colorado 80401 USA.
  • Orion A Cohen
    Materials Science Division, Lawrence Berkeley National Laboratory Berkeley California 94720 USA.
  • Christina Ertural
    Department Materials Chemistry, Federal Institute for Materials Research and Testing (BAM) Berlin Germany.
  • Max C Gallant
    Department of Materials Science and Engineering, University of California Berkeley California 94720 USA.
  • Janine George
    Department Materials Chemistry, Federal Institute for Materials Research and Testing (BAM) Berlin Germany.
  • Sophie Gerits
    Department of Chemical and Biological Engineering, University of Colorado Boulder Boulder Colorado 80302 USA.
  • Rhys E A Goodall
    Radical AI, Inc. New York City NY USA.
  • Rishabh D Guha
    Materials Science Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States.
  • Geoffroy Hautier
    Thayer School of Engineering, Dartmouth College Hanover NH 03755 USA.
  • Matthew Horton
    Microsoft Research AI for Science USA.
  • T J Inizan
    Materials Science Division, Lawrence Berkeley National Laboratory Berkeley California 94720 USA.
  • Aaron D Kaplan
    Materials Science Division, Lawrence Berkeley National Laboratory Berkeley California 94720 USA.
  • Ryan S Kingsbury
    Department of Civil and Environmental Engineering and the Andlinger Center for Energy and the Environment, Princeton University Princeton NJ USA.
  • Matthew C Kuner
    Department of Materials Science and Engineering, University of California Berkeley California 94720 USA.
  • Bryant Li
    Department of Materials Science and Engineering, University of California Berkeley California 94720 USA.
  • Xavier Linn
    College of Chemistry, University of California Berkeley CA 94720 USA.
  • Matthew J McDermott
    Materials Science Division, Lawrence Berkeley National Laboratory Berkeley California 94720 USA.
  • Rohith Srinivaas Mohanakrishnan
    Department of Materials Science and Engineering, University of California Berkeley California 94720 USA.
  • Aakash N Naik
    Department Materials Chemistry, Federal Institute for Materials Research and Testing (BAM) Berlin Germany.
  • Jeffrey B Neaton
    Materials Science Division, Lawrence Berkeley National Laboratory Berkeley California 94720 USA.
  • Shehan M Parmar
    School of Chemistry and Biochemistry, Georgia Institute of Technology Atlanta GA 30332 USA.
  • Kristin A Persson
    Department of Materials Science and Engineering, University of California Berkeley CA 94720 USA.
  • Guido Petretto
    UCLouvain, Institut de la Matière Condensée et des Nanosciences, Université catholique de Louvain Chemin des Étoiles 8, Louvain-la-Neuve 1348 Belgium.
  • Thomas A R Purcell
    Department of Chemistry and Biochemistry, University of Arizona 1306 East University Boulevard Tucson Arizona 85721 USA.
  • Francesco Ricci
  • Benjamin Rich
    Department of Chemistry, University of Colorado Boulder Boulder Colorado 80302 USA.
  • Janosh Riebesell
    Materials Science Division, Lawrence Berkeley National Laboratory Berkeley California 94720 USA.
  • Gian-Marco Rignanese
    UCLouvain, Institut de la Matière Condensée et des Nanosciences, Université catholique de Louvain Chemin des Étoiles 8, Louvain-la-Neuve 1348 Belgium.
  • Andrew S Rosen
    Department of Chemical and Biological Engineering, Princeton University Princeton NJ USA.
  • Matthias Scheffler
    Department of Internal Medicine, Center for Integrated Oncology Aachen Bonn Cologne Duesseldorf, Network Genomic Medicine, Lung Cancer Group Cologne, Faculty of Medicine and University Hospital of Cologne, University of Cologne, Cologne, Germany.
  • Jonathan Schmidt
    Department of Materials, ETH Zürich Zürich CH-8093 Switzerland.
  • Jimmy-Xuan Shen
    Lawrence Livermore National Laboratory Livermore CA 94551 USA.
  • Andrei Sobolev
    The NOMAD Laboratory, Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4-6 D-14195 Berlin Germany.
  • Ravishankar Sundararaman
    Department of Materials Science of Engineering, Rensselaer Polytechnic Institute Troy New York USA.
  • Cooper Tezak
    Department of Chemical and Biological Engineering, University of Colorado Boulder Boulder Colorado 80302 USA.
  • Victor Trinquet
    UCLouvain, Institut de la Matière Condensée et des Nanosciences, Université catholique de Louvain Chemin des Étoiles 8, Louvain-la-Neuve 1348 Belgium.
  • Joel B Varley
    Lawrence Livermore National Laboratory Livermore CA 94551 USA.
  • Derek Vigil-Fowler
    National Renewable Energy Laboratory Golden Colorado 80401 USA.
  • Duo Wang
  • David Waroquiers
    UCLouvain, Institut de la Matière Condensée et des Nanosciences, Université catholique de Louvain Chemin des Étoiles 8, Louvain-la-Neuve 1348 Belgium.
  • Mingjian Wen
    Department of Materials Science and Engineering, University of California Berkeley CA 94720 USA.
  • Han Yang
    Department of Biomedical Engineering, School of Medicine, Tsinghua University, Beijing, China.
  • Hui Zheng
    Shanghai Key Laboratory of Psychotic Disorders, Shanghai Mental Health Center, Shanghai Jiaotong University School of Medicine, Shanghai 200030, China.
  • Jiongzhi Zheng
    Thayer School of Engineering, Dartmouth College Hanover NH 03755 USA.
  • Zhuoying Zhu
    Energy Technologies Area, Lawrence Berkeley National Laboratory Berkeley CA 94720 USA ajain@lbl.gov.
  • Anubhav Jain
    Lawrence Berkeley National Laboratory, Berkeley, CA, USA. ajain@lbl.gov.

Keywords

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