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NOMAD 2018 Kaggle Competition: Solving Materials Science Challenges Through Crowd Sourcing
Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto +7
Machine learning (ML) is increasingly used in the field of materials science, where statistical estimates of computed properties are employed to rapidly examine the chemical space…
Two-to-three dimensional transition in neutral gold clusters: the crucial role of van der Waals interactions and temperature
Bryan R. Goldsmith, Jacob Florian, Jin-Xun Liu +6
We predict the structures of neutral gas-phase gold clusters (, = 513) at finite temperatures based on free-energy calculations obtained by replica-exchange ab initio…
(Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature
Diego Guedes-Sobrinho, Weiqi Wang, Ian Hamilton +2
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far fro…
Test set for materials science and engineering with user-friendly graphic tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations
Igor Ying Zhang, Andrew J. Logsdail, Xinguo Ren +3
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and er…
Artificial Intelligence for High-Throughput Discovery of Topological Insulators: the Example of Alloyed Tetradymites
Guohua Cao, Runhai Ouyang, Luca M. Ghiringhelli +4
Significant advances have been made in predicting new topological materials using high-throughput empirical descriptors or symmetry-based indicators. To date, these approaches have…
Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing
Carlos Mera Acosta, Runhai Ouyang, Adalberto Fazzio +3
Quantum spin-Hall insulators (QSHIs), i.e., two-dimensional topological insulators (TIs) with a symmetry-protected band inversion, have attracted considerable scientific interest i…