Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

TL;DR

The paper introduces a user-friendly, web-based Quantum ESPRESSO app on AiiDAlab that simplifies DFT calculations, making advanced materials simulations more accessible and reproducible for the broader scientific community.

Contribution

It presents a modular, plugin-based platform that automates and visualizes DFT workflows, extending FAIR principles to computational materials science.

Findings

Demonstrates capabilities with plugins for various spectroscopies and properties.

Enhances accessibility and reproducibility of DFT calculations.

Provides a template for interfacing with other first-principles codes.

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.