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| 1 | The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies显示文摘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 structures.To maximise the impact of these data,the entire database is being made available,without restrictions,at www.oqmd.org/download.In 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 compounds.This represents the largest comparison between DFT and experimental formation energies to date.The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom.In 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/atom.Hence,we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties.Finally,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. | Scott Kirklin James E Saal Bryce Meredig Alex Thompson Jeff W Doak Muratahan Aykol Stephan Rühl Chris Wolverton | 2015 | npj Computational Materials2015，，1： | 62 |
| 2 | High levels of inflammatory phospholipase A2 activity in lumber disc herniations显示文摘 | Saal J Franson R Dobrcw R | 1990 | Spine1990，15，7： | 1 |
| 3 | High levels of inflammatory phospholipase A2 activity in lumbar disc hemiations显示文摘 | Saal JS Franson RC Dobrow R | 1990 | Spine1990，15，： | 1 |
| 4 | Charaeterisation and prognostic significance of WT -1 gene expression in acute myeloid leukemia (AML)显示文摘 | Lane SW Saal R Negus S | 2006 | Blood2006，108，11： | 1 |
| 5 | A>or=1 log rise in RQ-PCR transcript levels defines molecular relapse in core binding factor acute myeloid leukemia and predicts subsequent morphologic relapse 显示文摘 | LANE S SAAL R MOLLEE P | 2008 | Leuk Lymphoma2008，49，： | 1 |
| 6 | Re-Os isotope evidence for the composition, formation and age of the lower continental crust 显示文摘 | Saal A E Rudnick R L Ravizza G E Hart S R | 1998 | Nature1998，393，6680： | 1 |
| 7 | High levels of inflammatory phospholipase A2 activity in lumbar disc herniations显示文摘 | Saal J Franson R Dobrow R | 1990 | Spine1990，15，7： | 1 |
| 8 | High levels of inflammatory phospholipase A2 activity in lumbar dise hermiation显示文摘 | Saal J S Franson R C Dobrow R | 1990 | Spine1990，15，： | 1 |
| 9 | Relative binding affinity-serum modified access (RBA2SMA) assay Predicts the relative in vivo bioactivity of the xenoestrogens bisphenol A and octylphenol显示文摘 | NAGEL S C VOM SAAL F S THAYER R A | 1997 | Environ Health Perspect1997，105，： | 1 |
| 10 | High level of inflammatory phospholipase: an activity in lumbar disc Herniatious 显示文摘 | Saal JS Frason RC Dobrow R | 1990 | Spine1990，15，： | 1 |
| 11 | High levels of inflam- matory phospholipase A2 activity in lumbar disc herniation显示文摘 | Saal JS Franson RC Dobrow R | 1990 | Spine1990，15，2： | 1 |
| 12 | High levels of inflammatory phospholipase A2 activity in lumbar disc herniations显示文摘 | Saal JS Franson RC Dobrow R | | 0，，1976： | 1 |
| 13 | High levels of inflammatory phospholipaseA2 activity in lumbar disc herniation显示文摘 | 〔10〕 Saal JS Franson RC Dobrow R | 1990 | Spine1990，15，： | 1 |
| 14 | High levels of Inflammatory phospholipase A2 activity in lumbar disc herniation显示文摘 | Saal JS Franson RC Dobrow R | 1990 | Spine1990，15，2： | 1 |
| 15 | High levels of inflammatory phospholipase A2 activity in lumbar disc herniations显示文摘 | Saal JS Franson RC Dobrow R | 1990 | Spine1990，15，7： | 1 |
| 16 | The natural history of lumbar intervertebral disc extrysions treated nonoperatively显示文摘 | SAAL J A SAAL J S HERZOG R J | 1990 | Spine1990，15，7： | 1 |
| 17 | High levels of inflammatory phospholipase A2 activity in lumbar disc herniations显示文摘 | Saal JS Franson RC Dobrow R | 1990 | Spine1990，15，7： | 1 |
| 18 | High levels of inflammatory phospholipase A2 activity in lumbar disc herniations显示文摘 | Franson RC Dobrow R et a1 | 1990 | Spine1990，15，： | 1 |
| 19 | High levels of inflammatory phopholipase A2 activity in lumbar disc herniations 显示文摘 | Saal JS Franson RC Dobrow R | 1990 | Spine1990，15，： | 1 |
| 20 | Re-Os isotope evidence for the composition,formation and age of the lower continental crust显示文摘 | Saal A E Rudnick R L Ravizza G E | 1998 | Nature1998，393，7： | 1 |
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