17 citations · 27 across the 6 of their papers we have counts for
19 papers · 1 filter
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…
Automated coordination corrected enthalpies with AFLOW-CCE
R. Friedrich, M. Esters, C. Oses +6
The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields inaccurate predictions of their f…
The AFLOW Library of Crystallographic Prototypes: Part 3
David Hicks, Michael J. Mehl, Marco Esters +5
The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of th…
The Tin Pest Problem as a Test of Density Functionals Using High-Throughput Calculations
Michael J. Mehl, Mateo Ronquillo, David Hicks +7
At ambient pressure tin transforms from its ground-state semi-metal -Sn (diamond structure) phase to the compact metallic -Sn phase at 13C (286K). There may be a furt…
On-the-fly Closed-loop Autonomous Materials Discovery via Bayesian Active Learning
A. Gilad Kusne, Heshan Yu, Changming Wu +13
Active learning - the field of machine learning (ML) dedicated to optimal experiment design, has played a part in science as far back as the 18th century when Laplace used it to gu…
Predicting Superhard Materials via a Machine Learning Informed Evolutionary Structure Search
Patrick Avery, Xiaoyu Wang, Davide M. Proserpio +5
Good agreement was found between experimental Vickers hardnesses, , of a wide range of materials and those calculated by three macroscopic hardness models that employ t…