Version of the `aiida-quantumespresso` AiiDA plugin used for "MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics"

Sebastiaan Philippe Huber; Michail Minotakis; Marnik Bercx; Timo Reents; Kristjan Eimre; Nataliya Paulish; Nicolas G. Hörmann; Martin Uhrin; Nicola Marzari; Giovanni Pizzi

doi:10.5281/zenodo.18406735

Version of the `aiida-quantumespresso` AiiDA plugin used for "MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics"

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Sebastiaan Philippe Huber, Michail Minotakis, Marnik Bercx, Timo Reents, Kristjan Eimre, Nataliya Paulish, Nicolas G. Hörmann, Martin Uhrin, Nicola Marzari, Giovanni Pizzi

DOI: 10.5281/zenodo.18406735

Cited by: 0

Abstract

`aiida-quantumespresso` is an AiiDA plugin package that provides support for the `Quantum EPSRESSO` package (https://www.quantum-espresso.org) that allows to perform density-functional theory (DFT) calculations. This Zenodo record contains v5.0.0a1 of `aiida-quantumespresso` which was used in the creation of the Material Cloud Three-Dimensional Structure Database (https://mc3d.materialscloud.org).

Fields of Study & Subjects

Machine Learning in Materials Science Advanced Chemical Physics Studies Scientific Computing and Data Management

Publication details

Journal / source: Zenodo (CERN European Organization for Nuclear Research)
Publication date: 28 January 2026