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

作     者：Scott Kirklin James E Saal Bryce Meredig Alex Thompson Jeff W Doak Muratahan Aykol Stephan Rühl Chris Wolverton 

作者机构：Department of Materials Science and EngineeringNorthwestern UniversityEvanstonILUSA FIZ Karlsruhe—Leibniz Institute for Information InfrastructureEggenstein-LeopoldshafenGermany 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2015年第1卷第1期

页      面：15-29页

核心收录：

学科分类：07[理学] 070202[理学-粒子物理与原子核物理] 0702[理学-物理学] 

基　　金：the U.S.Department of Energy,Office of Science,Office of Basic Energy Sciences under Award Number DE-SC00010543(JWD) the Ford-Boeing-Northwestern Alliance(JES) support by DOE under Grant No.DE-FG02-07ER46433(BM and AT) The Dow Chemical Company(MA)and the National Science Foundation under grant DRL-1348800(CW) supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC02-05CH11231 

主　　题：Quantum DFT Open 

摘      要：The Open Quantum Materials Database(OQMD)is a high-throughput database currently consisting of nearly 300,000 density functional theory(DFT)total energy calculations of compounds from the Inorganic Crystal Structure Database(ICSD)and decorations of commonly occurring crystal *** maximise the impact of these data,the entire database is being made available,without restrictions,at ***/*** this paper,we outline the structure and contents of the database,and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of *** represents the largest comparison between DFT and experimental formation energies to *** apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/*** order to estimate how much error to attribute to the DFT calculations,we also examine deviation between different experimental measurements themselves where multiple sources are available,and find a surprisingly large mean absolute error of 0.082 eV/***,we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental ***,we evaluate the stability of compounds in the OQMD(including compounds obtained from the ICSD as well as hypothetical structures),which allows us to predict the existence of~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery,based on historical data available within the ICSD.