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citation.cff
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cff-version: 1.2.0
message: If you use this software, please cite it using these metadata.
title: "Atomate2: Modular workflows for materials science"
doi: 10.26434/chemrxiv-2025-tcr5h
authors:
- given-names: Alex M.
family-names: Ganose
github: https://github.com/utf
affiliation: Imperial College London
orcid: 0000-0002-4486-3321
- given-names: Hrushikesh
family-names: Sahasrabuddhe
github: https://github.com/hrushikesh-s
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Mark
family-names: Asta
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Kevin
family-names: Beck
affiliation: University of Arizona
- given-names: Tathagata
family-names: Biswas
affiliation: UCLouvain
- given-names: Alexander
family-names: Bonkowski
affiliation: RWTH Aachen University
github: https://github.com/ab5424
affiliation: RWTH Aachen University
- given-names: Joana
family-names: Bustamante
affiliation: Federal Institute For Materials Research and Testing
- given-names: Xin
family-names: Chen
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Yuan
family-names: Chiang
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Daryl
family-names: Chrzan
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Jacob
family-names: Clary
affiliation: National Renewable Energy Laboratory
- given-names: Orion
family-names: Cohen
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Christina
family-names: Ertural
github: https://github.com/QuantumChemist
affiliation: Federal Institute for Materials Research and Testing (BAM)
- given-names: Max
family-names: Gallant
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Janine
family-names: George
github: https://github.com/JaGeo
affiliation: Federal Institute for Materials Research and Testing (BAM)
orcid: 0000-0001-8907-0336
- given-names: Sophie
family-names: Gerits
affiliation: University of Colorado Boulder
- given-names: Rhys
family-names: Goodall
github: https://github.com/CompRhys
affiliation: Radical AI
- given-names: Rishabh
family-names: Guha
github: https://github.com/rdguha1995
affiliation: Lawrence Berkeley National Laboratory
- given-names: Geoffroy
family-names: Hautier
affiliation: Dartmouth College
- given-names: Matthew
family-names: Horton
github: https://github.com/mkhorton
affiliation: Microsoft Research
orcid: 0000-0001-7777-8871
- given-names: Aaron
family-names: Kaplan
github: https://github.com/esoteric-ephemera
affiliation: Lawrence Berkeley National Laboratory
- given-names: Ryan
family-names: Kingsbury
github: https://github.com/rkingsbury
affiliation: Princeton University
- given-names: Matthew
family-names: Kuner
github: https://github.com/matthewkuner
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Bryant
family-names: Li
affiliation: University of California Berkeley
- given-names: Xavier
family-names: Linn
affiliation: University of California Berkeley
- given-names: Matthew
family-names: McDermott
github: https://github.com/mattmcdermott
affiliation: Lawrence Berkeley National Laboratory
- given-names: Rohith Srinivaas
family-names: Mohanakrishnan
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Aakash
family-names: Naik
github: https://github.com/naik-aakash
affiliation: Federal Institute for Materials Research and Testing (BAM), Friedrich Schiller University Jena
- given-names: Jeffrey
family-names: Neaton
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory, Kavli Energy NanoScience Institute
- given-names: Kristin
family-names: Persson
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Guido
family-names: Petretto
github: https://github.com/gpetretto
affiliation: UCLouvain, Matgenix SRL
- given-names: Thomas
family-names: Purcell
github: https://github.com/tpurcell90
affiliation: University of Arizona, Fritz Haber Institute of the Max Planck Society
- given-names: Francesco
family-names: Ricci
affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory
- given-names: Benjamin
family-names: Rich
affiliation: University of Colorado Boulder
- given-names: Janosh
family-names: Riebesell
github: https://github.com/janosh
affiliation: Lawrence Berkeley National Laboratory, Radical AI, Cambridge University
orcid: 0000-0001-5233-3462
- given-names: Gian-Marco
family-names: Rignanese
affiliation: UCLouvain, Matgenix SRL, WEL Research Institute
- given-names: Andrew
family-names: Rosen
github: https://github.com/Andrew-S-Rosen
name-particle: S.
affiliation: Princeton University
orcid: 0000-0002-0141-7006
- given-names: Matthias
family-names: Scheffler
affiliation: Fritz Haber Institute of the Max Planck Society
- given-names: Jonathan
family-names: Schmidt
github: https://github.com/JonathanSchmidt1
affiliation: ETH Zurich
- given-names: Jimmy-Xuan
family-names: Shen
github: https://github.com/jmmshn
affiliation: Lawrence Livermore National Laboratory
orcid: 0000-0002-2743-7531
- given-names: Andrei
family-names: Sobolev
affiliation: Fritz Haber Institute of the Max Planck Society, Molecular Simulations from First Principles - MS1P e.V.
- given-names: Ravishankar
family-names: Sundararaman
affiliation: Rensselaer Polytechnic Institute
- given-names: Cooper
family-names: Tezak
affiliation: University of Colorado Boulder
- given-names: Victor
family-names: Trinquet
affiliation: UCLouvain
- given-names: Joel
family-names: Varley
affiliation: Lawrence Livermore National Laboratory
- given-names: Derek
family-names: Vigil-Fowler
affiliation: National Renewable Energy Laboratory
- given-names: Duo
family-names: Wang
affiliation: Lawrence Berkeley National Laboratory
- given-names: David
family-names: Waroquiers
affiliation: UCLouvain, Matgenix SRL
- given-names: Mingjian
family-names: Wen
github: https://github.com/mjwen
affiliation: University of Houston
- given-names: Han
family-names: Yang
affiliation: Microsoft Research
- given-names: Hui
family-names: Zheng
affiliation: Lawrence Berkeley National Laboratory
- given-names: Jiongzhi
family-names: Zheng
affiliation: Dartmouth College
- given-names: Zhuoying
family-names: Zhu
github: https://github.com/Zhuoying
affiliation: Lawrence Berkeley National Laboratory
- given-names: Anubhav
family-names: Jain
github: https://github.com/computron
affiliation: Lawrence Berkeley National Laboratory
version: 0.0.13
date-released: 2025-01-22
repository-code: https://github.com/materialsproject/atomate2
license: cc-by-4.0
license-url: https://github.com/materialsproject/atomate2/blob/main/LICENSE
type: article, software