Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

Xing Wang; Edan Bainglass; Miki Bonacci; Andres Ortega-Guerrero; Lorenzo Bastonero; Marnik Bercx; Pietro Bonfà; Roberto De Renzi; Dou Du; Peter N. O. Gillespie; Michael A. Hernández-Bertrán; Daniel Hollas; Sebastiaan P. Huber; Elisa Molinari; Ifeanyi J. Onuorah; Nataliya Paulish; Deborah Prezzi; Junfeng Qiao; Timo Reents; Christopher J. Sewell; Iurii Timrov; Aliaksandr V. Yakutovich; Jusong Yu; Nicola Marzari; Carlo A. Pignedoli; Giovanni Pizzi

doi:10.1038/s41524-025-01936-4

Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

Xing Wang^*, Edan Bainglass, Miki Bonacci, Andres Ortega-Guerrero, Lorenzo Bastonero, Marnik Bercx, Pietro Bonfà, Roberto De Renzi, Dou Du, Peter N. O. Gillespie, Michael A. Hernández-Bertrán, Daniel Hollas, Sebastiaan P. Huber, Elisa Molinari, Ifeanyi J. Onuorah, Nataliya Paulish, Deborah Prezzi, Junfeng Qiao, Timo Reents, Christopher J. SewellIurii Timrov, Aliaksandr V. Yakutovich, Jusong Yu, Nicola Marzari, Carlo A. Pignedoli^*, Giovanni Pizzi^*

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

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.

Original language	English
Article number	72
Number of pages	12
Journal	npj Computational Materials
Volume	12
Issue number	1
DOIs	https://doi.org/10.1038/s41524-025-01936-4
Publication status	Published - 3 Feb 2026

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Wang, X., Bainglass, E., Bonacci, M., Ortega-Guerrero, A., Bastonero, L., Bercx, M., Bonfà, P., De Renzi, R., Du, D., Gillespie, P. N. O., Hernández-Bertrán, M. A., Hollas, D., Huber, S. P., Molinari, E., Onuorah, I. J., Paulish, N., Prezzi, D., Qiao, J., Reents, T., ... Pizzi, G. (2026). Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app. npj Computational Materials , 12(1), Article 72. https://doi.org/10.1038/s41524-025-01936-4

@article{907b6958bd02427b83b3ed1a4c384129,

title = "Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app",

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{\textquoteright}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.",

author = "Xing Wang and Edan Bainglass and Miki Bonacci and Andres Ortega-Guerrero and Lorenzo Bastonero and Marnik Bercx and Pietro Bonf{\`a} and \{De Renzi\}, Roberto and Dou Du and Gillespie, \{Peter N. O.\} and Hern{\'a}ndez-Bertr{\'a}n, \{Michael A.\} and Daniel Hollas and Huber, \{Sebastiaan P.\} and Elisa Molinari and Onuorah, \{Ifeanyi J.\} and Nataliya Paulish and Deborah Prezzi and Junfeng Qiao and Timo Reents and Sewell, \{Christopher J.\} and Iurii Timrov and Yakutovich, \{Aliaksandr V.\} and Jusong Yu and Nicola Marzari and Pignedoli, \{Carlo A.\} and Giovanni Pizzi",

note = "{\textcopyright} The Author(s) 2026.",

year = "2026",

month = feb,

day = "3",

doi = "10.1038/s41524-025-01936-4",

language = "English",

volume = "12",

journal = "npj Computational Materials ",

issn = "2057-3960",

publisher = "Nature Research",

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Wang, X, Bainglass, E, Bonacci, M, Ortega-Guerrero, A, Bastonero, L, Bercx, M, Bonfà, P, De Renzi, R, Du, D, Gillespie, PNO, Hernández-Bertrán, MA, Hollas, D, Huber, SP, Molinari, E, Onuorah, IJ, Paulish, N, Prezzi, D, Qiao, J, Reents, T, Sewell, CJ, Timrov, I, Yakutovich, AV, Yu, J, Marzari, N, Pignedoli, CA & Pizzi, G 2026, 'Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app', npj Computational Materials , vol. 12, no. 1, 72. https://doi.org/10.1038/s41524-025-01936-4

TY - JOUR

T1 - Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

AU - Wang, Xing

AU - Bainglass, Edan

AU - Bonacci, Miki

AU - Ortega-Guerrero, Andres

AU - Bastonero, Lorenzo

AU - Bercx, Marnik

AU - Bonfà, Pietro

AU - De Renzi, Roberto

AU - Du, Dou

AU - Gillespie, Peter N. O.

AU - Hernández-Bertrán, Michael A.

AU - Hollas, Daniel

AU - Huber, Sebastiaan P.

AU - Molinari, Elisa

AU - Onuorah, Ifeanyi J.

AU - Paulish, Nataliya

AU - Prezzi, Deborah

AU - Qiao, Junfeng

AU - Reents, Timo

AU - Sewell, Christopher J.

AU - Timrov, Iurii

AU - Yakutovich, Aliaksandr V.

AU - Yu, Jusong

AU - Marzari, Nicola

AU - Pignedoli, Carlo A.

AU - Pizzi, Giovanni

PY - 2026/2/3

Y1 - 2026/2/3

N2 - 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.

AB - 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.

U2 - 10.1038/s41524-025-01936-4

DO - 10.1038/s41524-025-01936-4

M3 - Article (Academic Journal)

C2 - 41658438

SN - 2057-3960

VL - 12

JO - npj Computational Materials

JF - npj Computational Materials

IS - 1

M1 - 72

ER -

Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

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