6 citations · 20 across the 8 of their papers we have counts for
5 papers · 1 filter
Implementing a Scalable, Redeployable and Multitiered Repository for FAIR and Secure Scientific Data Sharing: The BIG-MAP Archive
Valeria Granata, Francois Liot, Xing Wang +5
Data sharing in large consortia, such as research collaborations or industry partnerships, requires addressing both organizational and technical challenges. A common platform is es…
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…
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…
A Python workflow definition for computational materials design
Jan Janssen, Janine George, Julian Geiger +8
Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and repr…