89 citations · 89 across the 1 of their papers we have counts for
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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…
Anharmonicity Measure for Materials
Florian Knoop, Thomas A. R. Purcell, Matthias Scheffler +1
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is kn…
Parametrically Constrained Geometry Relaxations for High-Throughput Materials Science
Maja-Olivia Lenz, Thomas A. R. Purcell, David Hicks +3
Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional m…