1.9k citations · 7.6k across the 37 of their papers we have counts for
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Thermodynamics and dielectric response of by data-driven modeling
Lorenzo Gigli, Max Veit, Michele Kotiuga +3
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate descri…
Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud
Giovanni Pizzi
We discuss here our vision for an Open-Science platform for computational Materials Science. Such a platform needs to rely on three pillars, consisting of 1) open data generation t…
Microscopic picture of paraelectric perovskites from structural prototypes
Michele Kotiuga, Samed Halilov, Boris Kozinsky +3
We show with first-principles molecular dynamics the persistence of intrinsic Ti off-centerings for BaTiO in its cubic paraelectric phase. Intriguingly, the…
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…
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…