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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 | The keystone species concept in ecology and conservation显示文摘 | MILLS L S SOULE M E DOAK D F | 1993 | Biol Science1993，43，2： | 1 |
| 3 | The obesity epidemic is a worldwide phenomenon显示文摘 | Popkin BM Doak CM | 1998 | Nutr Rev1998，56，41： | 1 |
| 4 | Differential expression of the MAD2 ,BUB1 and HSP27 genes in Barrett's oesophagus-their association with aneuploidy and neoplastic progression 显示文摘 | Doak SH Jenkins GJS Parry EM | 2004 | Mutat Res2004，547，12： | 1 |
| 5 | Large-scale interventions and programmers addressing nutrition related chronic diseases and obesity:examples form 14countries显示文摘 | Doak C | 2002 | Public Health Nutr2002，5，1： | 1 |
| 6 | Vaginal hysterectomy with and without morcellation: The University of New Mexico hospital' s experience显示文摘 | Kammerer Doak D Mao J | 1996 | Obstet Gynecol1996，88，41： | 1 |
| 7 | The obesity epidemic is a worldwide phenomenon显示文摘 | Popkin BM Doak CM | 1998 | Nutr Rev1998，56，41： | 1 |
| 8 | The keystone-species concept in ecology and conservation显示文摘 | Mills L S Soule M E Doak D F | 1993 | BioScience1993，43，4： | 1 |
| 9 | A proposed superfamily of transposase genes:transposon-like elements in ciliated protozoa and a common 'D35E' motif显示文摘 | Doak TG Doerder FP Jahn CL | 1994 | Proc Natl Acad Sci USA1994，91，3： | 1 |
| 10 | Characterisation of p53 status at the gene,chromosomal and protein levels in oesophageal adenocarcinoma显示文摘 | Doak SH Jenkins GJ Parry EM | 2003 | Br J Cancer2003，89，： | 1 |
| 11 | Breakup and conditions for stability of the northern Larsen Ice Shelf, Antarctica 显示文摘 | Doake C S M Corr H F J Rott H | 1998 | Nature1998，391，： | 1 |
| 12 | Comparing bacterial communitiesinferred from 16S rRNA gene sequencing and shotgunmetagenomics显示文摘 | Shah N Tang H Doak TG | 2011 | Pac Symp Biocomput2011，，： | 1 |
| 13 | Attenuation of plane wave and higher order mode sound propagation in lined ducts显示文摘 | Doak P E Vaidya P G | 1970 | Journal of sound and vibration1970，12，2： | 1 |
| 14 | A short form of the Pelvic Organ Prolapse/Urinary Incontinence Sexual Questionnaire (PISQ - 12) 显示文摘 | Rogers RG Coates KW Ka mmerer- Doak D | 2003 | Int Urogynecol J Pelvic Floor Dysfuact2003，14，3： | 1 |
| 15 | Differential expression of the MAD2,BUB1 and HSP27 genes in Barret's oesophagus-their association with an euploidy and neoplastic progression显示文摘 | Doak SH Jenkins GJ Parry EM | 2004 | Mutat Res2004，547，12： | 1 |
| 16 | Some chemical changes in the nitrogenous constituents of urine when voided on pasture 显示文摘 | Doak B W | 1952 | Journal of Agricultural Science1952，42，2： | 1 |
| 17 | Non-linear dose-response of DNA-reactive genotoxins:recommendations for data analysis显示文摘 | Johnson GE Doak SH Griffiths SM Quick EL Skibinski DO Zar ZM | 2009 | Mutat Res2009，678，2： | 1 |
| 18 | The statistical inevitability of stability diversityrelation-ship in community ecology 显示文摘 | DOAK D F | 1998 | The Amer Nature1998，151，： | 1 |
| 19 | Nonoperative management of pediatric grade 1 open fractures with less than a 24-hour admission显示文摘 | Doak J Ferrick M | 2009 | J Pediatr Orthop2009，29，1： | 1 |
| 20 | Obesity and cardiovascular disease risk factors among the indigenous and immigrant pakistani population:A systematic review显示文摘 | Raza Q Doak CM Khan A | 2013 | Obesity Facts2013，6，6： | 1 |
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