185 citations · 322 across the 6 of their papers we have counts for
6 papers
optimade-maker: Automated generation of interoperable materials APIs from static datasets
Kristjan Eimre, Matthew L. Evans, Bud Macaulay +5
Atomistic structural data are central to materials science, condensed matter physics, and chemistry, and are increasingly digitised across diverse repositories and databases. Inter…
Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab
Aliaksandr V. Yakutovich, Daniel Hollas, Edan Bainglass +16
With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. Howeve…
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…
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…
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 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…