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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 | Glutamate-mediated excitotoxicity and neurodegeneration in Alzheimer's disease显示文摘 | Hynd MR Scott HL Dodd PR | 2004 | Neurochem Int2004，45，5： | 1 |
| 3 | Glutamate-mediated excitotoxicity and neurodegeneration in Alzheimer's disease显示文摘 | Hynd MR Scott HL Dodd PR | 2004 | Neurochem Int2004，45，5： | 1 |
| 4 | Glutamate - mediated excitotoxicity and neumdegeneration in Alzheimer disease 显示文摘 | Hynd MR Scott HL Dodd PR | 2004 | Neurochem Int2004，45，5： | 1 |
| 5 | Glutamate mediated excitotoxicity and neurodegeneration in Alzheimers disease 显示文摘 | Hydnd MR Scott HL Dodd PR | 2004 | Neurochem Int2004，45，5： | 1 |
| 6 | Glutamate -mediated excitotoxicity and neurodegeneration in Alzheimer's disease显示文摘 | Hynd MR Scott HL Dodd PR | 2004 | Neurochem Int2004，45，： | 1 |
| 7 | Glutamate-mediated excitotoxicity and neurodegeneration in Alzheimer's disease显示文摘 | Hynd MR Scott HL Dodd PR | 2004 | Neurochem Int2004，45，5： | 1 |
| 8 | MicroRNA -132 regu- lates recognition memory and synaptic plasticity in the perirhinal cortex 显示文摘 | Scott HL Tamagnini F Narduzzo KE | 2012 | Eur J Neurosci2012，36，7： | 1 |
| 9 | Glutamate-mediated excitotoxicity and neurodegeneration in Alzheimer's disease显示文摘 | Hynd MR Scott HL Dodd PR | 2004 | Neurochem Int2004，45，5： | 1 |
| 10 | Congenital cardiovascular lesions in children with trisomy 21 at the Bustamante hospital for children显示文摘 | Tomlinson TW Scott CH Trotman HL | | 0，，03： | 1 |
| 11 | MicroRNA-132 regulates recognition memory and synaptic plasticity in the perirhinal cortex 显示文摘 | Scott HL Tamagnini F Narduzzo KE | 2012 | Eur J Neurosci2012，36，7： | 1 |
| 12 | BRCA1 suppresses epithelial-to-mesenchymal transition and stem cell dedifferentiation during mammary and tumor development显示文摘 | Bai F Chan HL Scott A | 2014 | Cancer Res2014，74，21： | 1 |
| 13 | Thiopurine methyhransferase activity in American white subjects and black subjects显示文摘 | McLEOD HL LIN JS SCOTT EP | 1994 | Clin Pharmacol Ther1994，55，1： | 1 |
| 14 | MieroRNA- 132 regulates recognition memory and synaptic plasticity in the perirhinal cortex显示文摘 | Scott HL Tamagnini F Narduzzo KE | 2012 | Eur J Neurosci2012，36，7： | 1 |
| 15 | Glutamate-mediated excitotoxicity and neurodegeneration in Alzheimer' s disease 显示文摘 | Hynd MR Scott HL Dodd PR | 2004 | Neurochem Int2004，45，5： | 1 |
| 16 | Glutamate-mediated excitotoxicity and neurodegeneration in Alzheimer's disease 显示文摘 | Hynd MR Scott HL Dodd PR | 2004 | Neurochem Int2004，45，5： | 1 |
| 17 | Obstructive hydrocephalus sec-ondary to an ectatic basilar artery显示文摘 | Rozario RA Levine HL Scott RM | | 0，，： | 1 |
| 18 | Glutamate mediated excitotoxicity and neurodegeration in Alzheimers disease 显示文摘 | Hydnd MR Scott HL Dodd PR | 2004 | Neuro chemistry international2004，45，5： | 1 |
| 19 | Global, regional, and national causes of child mortality: an updated systematic analysis for 2010 with time trends since 2000 显示文摘 | Liu L Johnson HL Cousens S Perin J Scott S Lawn JE Rudan I Campbell H Cibulskis R Li M Mathers C Black RE Child Health Epidemiology Reference Group of WHO and UNICEF | 2012 | Lancet2012，379，9832： | 1 |
| 20 | Differential expression of Nmethyl-D-aspartate receptor NR2 isoforms in Alzheimer's disease显示文摘 | Hynd MR Scott HL Dodd PR | 2004 | Journal of Neurochemistry2004，90，4： | 1 |
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