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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 | Octreotide in the Management of Recurrent Gastrointestinal Bleed in Patients Supported by Continuous Flow Left Ventricular Assist Devices显示文摘 | Renzo Y. Loyaga-Rendon Taimoor Hashim Jose A. Tallaj Deepak Acharya William Holman James Kirklin Salpy V. Pamboukian | 2015 | ASAIO Journal2015，，1： | 2 |
| 3 | Opitmal age and re-subs in repair of large ventfieular septal defects 显示文摘 | J Blackstone EH Kirklin JW Bradley EL | 1976 | Thorac Cardio-vase Surg1976，72，： | 1 |
| 4 | The repair of atrioventrieular septal defects in infancy显示文摘 | Kirklin J W Blackstone E H Bargewn L M eta1 | 2006 | Int JCardiol2006，13，3： | 1 |
| 5 | Second 1NTERMACS annual report: more than 1,000 primary left ventricular assist device implants 显示文摘 | Kirklin JK Naftel DC Kormos RL | 2010 | Heart Lung Transplant2010，29，1： | 1 |
| 6 | Preoperative predicti on from cineangiograms of postrepair right ventricular pressure in tetralogy of Fal ot显示文摘 | Blackstone EH Kirklin JW Bertranou EG | | 0，，04： | 1 |
| 7 | Complement and the damaging effect of cardiopulmonary bypass 显示文摘 | Kirklin JK Westaby S Blackstone EH | 1983 | Thorc Cardiovasc Surg1983，86，2： | 1 |
| 8 | Treatment of infective endocarditis:a 10 year comprative analysis显示文摘 | Richardson JV Karp RB Kirklin JW | 1978 | Circulation1978，58，： | 1 |
| 9 | Current challenges in pediatric heart transplantation for congenital heart disease 显示文摘 | Kirklin JK | 2015 | Curr Opin Organ Transplant2015，20，： | 1 |
| 10 | Surgi- cal strategy to prevent cardiac injury during reoperation in infants显示文摘 | Christopher J Knott-Craig Steven P Goldberg James K Kirklin | 2008 | J Cardiothorac Surg2008，3，： | 1 |
| 11 | Factors associated with periprosthetic leakage following primary mitral valve replacement: with special consideration of the suture technique 显示文摘 | DHASMANA J P BLACKSTONE E H KIRKLIN J W | 1983 | Ann Thorac Surg1983，35，： | 1 |
| 12 | Surgical management of multiple ventricular septal defects 显示文摘 | KIRKLIN J K CASTANEDA A R KEANE J F et at | 1980 | J Thorac Cardiovasc Surg1980，80，4： | 1 |
| 13 | Peroxynitrite ir- rev2 ersibly decreases diastolic and systolic function in cardiac muscle显示文摘 | Digerness SB Harris KD Kirklin JW | 1999 | Free Radie Biol Med1999，27，： | 1 |
| 14 | Fate of Infants With Hypoplastic Left Heart Syndrome Listed for Cardiac Transplantation: A Multicenter Study显示文摘 | M.R.K. Chrisant D.C. Naftel J. Drummond-Webb R. Chinnock C.E. Canter M.M. Boucek R.J. Boucek S.C. Hallowell J.K. Kirklin W.R. Morrow | 2005 | Journal of Heart and Lung Transplantation2005，，5： | 1 |
| 15 | Evolving trends in risk profiles and causes of death after heart transplantation: a ten- year multi-institutionsl study显示文摘 | Kirklin J Naftel D Bourge R | 2003 | J Thorac Cardiovasc Surg2003，125，4： | 1 |
| 16 | Relationship of brain blood flow and oxygen consumption to perfusion flow rates during profoundly hypothermic cardiopulmonary bypass 显示文摘 | Blackstone EH Kirklin JW | 1984 | J Thorac Cardiovasc Surg1984，87，： | 1 |
| 17 | Mechanical circulatory support therapy as a bridge to transplant or recovery (new advances) 显示文摘 | Kirklin JK Hohnan WL | 2006 | Curr Opin Cardiol2006，21，： | 1 |
| 18 | Complement and the damaging effects of cardiopulmonary bypass显示文摘 | Westaby S Blackstone EH | 1983 | J Thorac Cardiovasc Surg1983，86，6： | 1 |
| 19 | Anatomic observations on complete form of persistent common atrioventricular canal with special reference to atrioventricular valves 显示文摘 | Rastelli G Kirklin JW Titus JL | 1966 | Mayo Clin Proc1966，41，5： | 1 |
| 20 | Complement and the damaging effects of cardiopulmonary bypass显示文摘 | Westaby S | 1983 | J Thorac Cardiovasc Surg1983，86，： | 1 |
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