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

npj Computational Materials

Volumn 1, Issue , 2015, Pages

  Kirklin, Scott ^a   Saal, James E ^a   Meredig, Bryce ^a   Thompson, Alex ^a   Doak, Jeff W ^a   Aykol, Muratahan ^a   Rühl, Stephan ^b   Wolverton, Chris ^a  

^a Northwestern University   (United States)

^b FIZ Karlsruhe Leibniz Institut für Informationsinfrastruktur   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DATABASE SYSTEMS; DENSITY FUNCTIONAL THEORY; ERRORS; GROUND STATE;

EXPERIMENTAL FORMATION; EXPERIMENTAL UNCERTAINTY; FORMATION ENERGIES; GROUND-STATE STRUCTURES; HYPOTHETICAL STRUCTURES; INORGANIC CRYSTAL STRUCTURE DATABASE; MEAN ABSOLUTE ERROR; TOTAL ENERGY CALCULATION;

CRYSTAL STRUCTURE;

EID: 85040538795     PISSN: None     EISSN: 20573960     Source Type: Journal    
DOI: 10.1038/npjcompumats.2015.10     Document Type: Article

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