6 citations · 6 across the 2 of their papers we have counts for
6 papers · 1 filter
Data Management Plans: the Importance of Data Management in the BIG-MAP Project
Ivano E. Castelli, Daniel J. Arismendi-Arrieta, Arghya Bhowmik +27
Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they fi…
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…
Through the eyes of a descriptor: Constructing complete, invertible descriptions of atomic environments
Martin Uhrin
In this work we apply methods for describing 3D images to the problem of encoding atomic environments in a way that is invariant to rotations, translations, and permutations of the…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
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…
Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material
Georg Schusteritsch, Martin Uhrin, Chris J. Pickard
We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetical…