The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Kirklin, Scott; Saal, James E.; Meredig, Bryce; Thompson, Alex; Doak, Jeff W.; Aykol, Muratahan; Rühl, Stephan; Wolverton, Chris

doi:10.1038/npjcompumats.2015.10

Title: The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Journal Article · Tue Dec 01 00:00:00 EST 2015 · npj Computational Materials

DOI:https://doi.org/10.1038/npjcompumats.2015.10· OSTI ID:1387641

Kirklin, Scott; Saal, James E.; Meredig, Bryce; Thompson, Alex;

; Aykol, Muratahan; Rühl, Stephan; Wolverton, Chris

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1387641

Journal Information:: npj Computational Materials, Vol. 1, Issue 1; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; ISSN 2057-3960

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

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