6 citations · 20 across the 8 of their papers we have counts for
8 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…
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…
Automated computational workflows for muon spin spectroscopy
Ifeanyi J. Onuorah, Miki Bonacci, Muhammad M. Isah +4
Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements sc…
Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films
Simon Gramatte, Xing Wang, Michael Alejandro Hernández Bertrán +8
Probing the local structure and chemistry of wide-bandgap amorphous oxide thin films remains challenging due to the limitations of lab-based spectroscopy. This work integrates X-ra…