399 citations · 1k across the 9 of their papers we have counts for
10 papers
MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
Sebastiaan P. Huber, Michail Minotakis, Marnik Bercx +7
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, w…
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Xing Wang, Edan Bainglass, Miki Bonacci +23
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…
First-principles Hubbard parameters with automated and reproducible workflows
Lorenzo Bastonero, Cristiano Malica, Eric Macke +4
We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard and parameters from first-principles. By leveraging density-functional…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Workflows Community Summit: Advancing the State-of-the-art of Scientific Workflows Management Systems Research and Development
Rafael Ferreira da Silva, Henri Casanova, Kyle Chard +55
Scientific workflows are a cornerstone of modern scientific computing, and they have underpinned some of the most significant discoveries of the last decade. Many of these workflow…
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
Martin Uhrin, Sebastiaan P. Huber, Jusong Yu +2
Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pilla…
kiwiPy: Robust, high-volume, messaging for big-data and computational science workflows
Martin Uhrin, Sebastiaan P. Huber
In this work we present kiwiPy, a Python library designed to support robust message based communication for high-throughput, big-data, applications while being general enough to be…
Materials Cloud, a platform for open computational science
Leopold Talirz, Snehal Kumbhar, Elsa Passaro +17
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archiv…
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin +19
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developm…