Evidence map›Paper›PMID 41658438›Full record

Articlenpj computational materials2026

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 and 16 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in npj computational materials, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it
0cells of the map it votes in
3citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

3 citing papers in PubMed.

  1. Article
  2. Article
  3. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

26 authors.

Xing Wang *PSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
Edan Bainglass *PSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
Miki Bonacci *PSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
Andres Ortega-Guerrero *nanotech@surfaces Laboratory, Empa-Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland.
Lorenzo BastoneroU Bremen Excellence Chair, Bremen Centre for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, Bremen, Germany.
Marnik BercxPSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
Pietro BonfàDipartimento di Scienze Fisiche, Informatiche, Matematiche (FIM), Università di Modena e Reggio Emilia, Modena, Italy.
Roberto De RenziDepartment of Physics and Earth Sciences, University of Parma, Parma, Italy.
Dou DuTheory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
Peter N O GillespieNanoscience Institute, National Research Council (CNR-NANO), Modena, Italy.
Michael A Hernández-BertránDipartimento di Scienze Fisiche, Informatiche, Matematiche (FIM), Università di Modena e Reggio Emilia, Modena, Italy.
Daniel HollasCenter for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK.
Sebastiaan P HuberTheory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
Elisa MolinariDipartimento di Scienze Fisiche, Informatiche, Matematiche (FIM), Università di Modena e Reggio Emilia, Modena, Italy.
Ifeanyi J OnuorahDepartment of Physics and Earth Sciences, University of Parma, Parma, Italy.
Nataliya PaulishPSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
Deborah PrezziNanoscience Institute, National Research Council (CNR-NANO), Modena, Italy.
Junfeng QiaoTheory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
Timo ReentsPSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
Christopher J SewellTheory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
Iurii TimrovPSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
Aliaksandr V Yakutovichnanotech@surfaces Laboratory, Empa-Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland.
Jusong YuPSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
Nicola MarzariPSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
Carlo A Pignedolinanotech@surfaces Laboratory, Empa-Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland.
Giovanni PizziPSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

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+

Indexed as

Materials sciencePhysics

Identifiers

PMID41658438
PMCPMC12875877

What OpenQuestion holds

Textmetadata
LicenceCC BY
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.