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Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
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  • Published: 03 February 2026

Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

  • Xing Wang1,2 na1,
  • Edan Bainglass1,2 na1,
  • Miki Bonacci1,2 na1,
  • Andres Ortega-Guerrero3 na1,
  • Lorenzo Bastonero4,
  • Marnik Bercx1,2,
  • Pietro Bonfà5,6,
  • Roberto De Renzi7,
  • Dou Du8,
  • Peter N. O. Gillespie6,
  • Michael A. Hernández-Bertrán5,6,
  • Daniel Hollas9,
  • Sebastiaan P. Huber8,
  • Elisa Molinari5,6,
  • Ifeanyi J. Onuorah7,
  • Nataliya Paulish1,2,
  • Deborah Prezzi6,
  • Junfeng Qiao8,
  • Timo Reents1,2,
  • Christopher J. Sewell8,
  • Iurii Timrov1,2,
  • Aliaksandr V. Yakutovich3,
  • Jusong Yu1,2,
  • Nicola Marzari1,2,4,8,
  • Carlo A. Pignedoli3 &
  • …
  • Giovanni Pizzi1,2,8 

npj Computational Materials , Article number:  (2026) Cite this article

We are providing an unedited version of this manuscript to give early access to its findings. Before final publication, the manuscript will undergo further editing. Please note there may be errors present which affect the content, and all legal disclaimers apply.

Subjects

  • Materials science
  • Physics

Abstract

Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing setup, and output analysis. To overcome these barriers, we introduce the Quantum ESPRESSO app, an intuitive, web-based platform built on AiiDAlab that integrates user-friendly graphical interfaces with automated DFT workflows. The app employs a modular Input-Process-Output model and a plugin-based architecture, providing predefined computational protocols, automated error handling, and interactive results visualization. We demonstrate the app’s capabilities through plugins for electronic band structures, projected density of states, phonon, infrared/Raman, X-ray and muon spectroscopies, Hubbard parameters (DFT+U+V), Wannier functions, and post-processing tools. By extending the FAIR principles to simulations, workflows, and analyses, the app enhances the accessibility and reproducibility of advanced DFT calculations and provides a general template to interface with other first-principles calculation codes.

Code availability

The QE app is available as an open-source project and can be accessed from its GitHub repository: https://github.com/aiidalab/aiidalab-qe. The aiida-quantumespresso plugin and its associated workflows are hosted at https://github.com/aiidateam/aiida-quantumespresso. The AiiDAlab platform, which serves as the foundation for these applications, is maintained under the AiiDAlab GitHub organization: https://github.com/aiidalab The aiidalab-launch tool is hosted at https://github.com/aiidalab/aiidalab-launch. Additionally, QE app plugins for different functionalities are available: • aiidalab-qe-vibroscopy: https://github.com/aiidalab/aiidalab-qe-vibroscopy • aiidalab-qe-muon: https://github.com/aiidalab/aiidalab-qe-muon • aiidalab-qe-hp: https://github.com/aiidalab/aiidalab-qe-hp • aiidalab-qe-wannier90: https://github.com/aiidalab/aiidalab-qe-wannier90 • aiida-qe-xspec: https://github.com/aiidaplugins/aiida-qe-xspec • aiidalab-qe-pp: https://github.com/AndresOrtegaGuerrero/aiidalab-qe-pp • aiida-bader: https://github.com/superstar54/aiida-bader All software mentioned in this paper is open-source and freely available to the community.

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Acknowledgements

We gratefully thank Carl Simon Adorf for initial contributions and developments to the QE app. We thank the AiiDA team for their continuous support and contributions to the AiiDA framework, which underpins the QE app, the QE developers for their ongoing efforts in maintaining and improving the QE code, which is the computational engine behind the app, and all users who tested the app and provided valuable feedback, including Nicola Colonna, Thomas J. Hicken, Jonas A. Krieger, Stanislav Nikitin and Tom Fennell. XW, EB, MBo, AOG, MBe, DD, SPH, NP, JQ, TR, CJS, IT, AVY, JY, NM, CAP and GP acknowledge financial support by the NCCR MARVEL, a National Center of Competence in Research, funded by the Swiss National Science Foundation (grant number 205602). EB, CAP and GP acknowledge financial support by the Open Research Data Program of the ETH Board (project “PREMISE”: Open and Reproducible Materials Science Research). EM, DP and NM acknowledge support by the MaX European Center of Excellence – Materials design at the eXascale (www.max-centre.eu), of which QE is a lighthouse code; MaX is supported by the European High Performance Computing Joint Undertaking and participating countries (grant No. 101093374). PNOG and DP acknowledge financial support by the European Union - NextGenerationEU through the Italian Ministry of University and Research under PNRR - M4C2I1.4 ICSC - Centro Nazionale di Ricerca in High Performance Computing, Big Data and Quantum Computing (Grant No. CN00000013) through the Innovation Grant ASGARD. LB and NM acknowledge financial support by the Deutsche Forschungsgemeinschaft (DFG) under Germany’s Excellence Strategy (EXC 2077, No. 390741603, University Allowance, University of Bremen) and Lucio Colombi Ciacchi, the host of the “U Bremen Excellence Chair Program”. NP, JY and GP acknowledge financial support by the Swiss National Science Foundation (SNSF) Project Funding (grant 200021E_206190 “FISH4DIET”). IT acknowledges financial support by the Swiss National Science Foundation (SNSF) Project Funding (grant 200021-227641 and 200021-236507). MBe, XW, JY and GP acknowledge financial support by the SwissTwins project, funded by the Swiss State Secretariat for Education, Research and Innovation (SERI). DD and GP acknowledge financial support by the EPFL Open Science Fund via the OSSCAR project. XW, PNOG, MAHB, EM, DP, NM and GP acknowledge financial support by the European Union’s Horizon 2020 research and innovation program under grant agreement No. 957189 (BIG-MAP), also part of the BATTERY 2030+ initiative under grant agreement No. 957213. JY, NM and GP acknowledge financial support by the MARKETPLACE project funded by Horizon 2020 under the H2020-NMBP-25-2017 call (Grant No. 760173). DH acknowledges financial support by the European Union’s Horizon 2020 research and innovation program under grant agreement No. 803718 (SINDAM) and the UK Research and Innovation (UKRI) EPSRC grant ref. EP/X026973/1. PB, RDR and IJO acknowledge financial support by the PNRR MUR project ECS-00000033-ECOSISTER and from University of Parma through the action “Bando di Ateneo 2023 per la ricerca”. We acknowledge access to Piz Daint and Alps at the Swiss National Supercomputing Center (CSCS), Switzerland under the MARVEL’s share with the project IDs mr32 and mr33. This work was further supported by grants from the Swiss National Supercomputing Center (CSCS) under project IDs lp18, s1267 and s1295 on Alps. We acknowledge ISCRA, ECOSISTER and ICSC for awarding access to the LEONARDO supercomputer, hosted by CINECA (Italy).

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Author notes

  1. These authors contributed equally: Xing Wang, Edan Bainglass, Miki Bonacci, Andres Ortega-Guerrero.

Authors and Affiliations

  1. PSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland

    Xing Wang, Edan Bainglass, Miki Bonacci, Marnik Bercx, Nataliya Paulish, Timo Reents, Iurii Timrov, Jusong Yu, Nicola Marzari & Giovanni Pizzi

  2. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Villigen PSI, Switzerland

    Xing Wang, Edan Bainglass, Miki Bonacci, Marnik Bercx, Nataliya Paulish, Timo Reents, Iurii Timrov, Jusong Yu, Nicola Marzari & Giovanni Pizzi

  3. nanotech@surfaces Laboratory, Empa-Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland

    Andres Ortega-Guerrero, Aliaksandr V. Yakutovich & Carlo A. Pignedoli

  4. U Bremen Excellence Chair, Bremen Centre for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, Bremen, Germany

    Lorenzo Bastonero & Nicola Marzari

  5. Dipartimento di Scienze Fisiche, Informatiche, Matematiche (FIM), Università di Modena e Reggio Emilia, Modena, Italy

    Pietro Bonfà, Michael A. Hernández-Bertrán & Elisa Molinari

  6. Nanoscience Institute, National Research Council (CNR-NANO), Modena, Italy

    Pietro Bonfà, Peter N. O. Gillespie, Michael A. Hernández-Bertrán, Elisa Molinari & Deborah Prezzi

  7. Department of Physics and Earth Sciences, University of Parma, Parma, Italy

    Roberto De Renzi & Ifeanyi J. Onuorah

  8. Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Dou Du, Sebastiaan P. Huber, Junfeng Qiao, Christopher J. Sewell, Nicola Marzari & Giovanni Pizzi

  9. Center for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK

    Daniel Hollas

Authors
  1. Xing Wang
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Contributions

Conceptualization: X.W., E.B., M.Bo., A.O.G., A.V.Y., J.Y., N.M., C.A.P., and G.P. Methodology: X.W., E.B., M.Bo., A.O.G., L.B., M.Be., P.B., R.D.R,. D.D., P.N.O.G., M.A.H.B., D.H., S.P.H., E.M., I.J.O., N.P., D.P., J.Q., T.R., C.J.S., I.T., A.V.Y., J.Y., N.M., C.A.P., and G.P. Software: X.W., E.B., M.Bo., A.O.G., L.B., M.Be., P.B., D.D., P.N.O.G., M.A.H.B., D.H., S.P.H., I.J.O., N.P., D.P., J.Q., T.R., C.J.S., I.T., A.V.Y., J.Y., C.A.P., and G.P. Validation: X.W., E.B., M.Bo., A.O.G., D.P., J.Y., C.A.P., and G.P. Investigation: X.W., E.B., M.Bo., A.O.G., and J.Y. Resources: R.D.R., E.M., D.P., N.M., C.A.P., and G.P. Writing - original draft: X.W., E.B., M.Bo., and A.O.G. Writing - review & editing: X.W., E.B., M.Bo., A.O.G., L.B., M.Be., P.B., R.D.R., P.N.O.G., M.A.H.B., D.H., E.M., I.J.O., N.P., D.P., J.Q., T.R., I.T., A.V.Y., J.Y., N.M., C.A.P., and G.P. Visualization: X.W., E.B., M.Bo., A.O.G., P.N.O.G., M.A.H.B. T.R., A.V.Y., and J.Y. Supervision: R.D.R., E.M., D.P., N.M., C.A.P., and G.P. Project administration: N.M., C.A.P., and G.P. Funding acquisition: R.D.R., E.M., D.P., N.M., C.A.P., and G.P.

Corresponding authors

Correspondence to Xing Wang, Carlo A. Pignedoli or Giovanni Pizzi.

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Wang, X., Bainglass, E., Bonacci, M. et al. Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app. npj Comput Mater (2026). https://doi.org/10.1038/s41524-025-01936-4

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  • Received: 25 July 2025

  • Accepted: 15 December 2025

  • Published: 03 February 2026

  • DOI: https://doi.org/10.1038/s41524-025-01936-4

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