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cond-mat.mtrl-sci2020★ 1 cited
Uncertainty Quantification for Materials Properties in Density Functional Theory with k-Point Density
Joshua J. Gabriel, Faical Yannick C. Congo, Alexander Sinnott +4
Many computational databases emerged over the last five years that report material properties calculated with density functional theory. The properties in these databases are commo…
cond-mat.mtrl-sci2017★ 4 cited
Automated Generation and Ensemble-Learned Matching of X-ray Absorption Spectra
Chen Zheng, Kiran Mathew, Chi Chen +9
We report the development of XASdb, a large database of computed reference X-ray absorption spectra (XAS), and a novel Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for…