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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 | Quality in the technical performance of colonoscopy and the continuous quality improvement process for colonoscopy: recommendations of the U.S. Multi-Society Task Force on Colorectal Cancer显示文摘 | Douglas K Rex John H Bond Sidney Winawer Theodore R Levin Randall W Burt David A Johnson Lynne M Kirk Scott Litlin David A Lieberman Jerome D Waye James Church John B Marshall Robert H Riddell | 2002 | The American Journal of Gastroenterology2002，，6： | 3 |
| 3 | A new Early Cretaceous dinosaur track assemblage and the first definite non-avian theropod swim trackway from China显示文摘The trackway of a swimming theropod (ichnogenus Characichnos) is reported from the Lower Cretaceous Feitianshan Formation of Sichuan, China. These swim tracks help confirm that non-avian theropods were capable of forging moderately deep bodies of water. The trackway occurs on the same surface as a typical walking trackway of a sauropod (ichnogenus Brontopodus). Both occurrences are the first reported from the Cretaceous of Sichuan, and the swim tracks are the first well-preserved example of a Characichnos trackway from China. Additionally, a theropod walking trackway and several ornithopod walking trackways (similar to the ichnogenus Caririchnium) occur in the same horizon. The ornithopod trackways show a parallel orientation, suggesting gregarious behavior of the trackmakers, which may have been iguanodontiforms and/or hadrosauriforms. The co-occurrence of theropod swim tracks and theropod walking tracks suggests a fluctuation of water depth within a distinct time span. | XING LiDa LOCKLEY Martin G ZHANG JianPing MILNER Andrew R C KLEIN Hendrik LI DaQing PERSONS IV W Scott EBI JieFang | 2013 | Chinese Science Bulletin2013，58，19： | 3 |
| 4 | Outcome of cytomegalovirus infections in patients with inflammatory bowel disease显示文摘 | Konstantinos A Papadakis Jim K Tung Scott W Binder Lori Y Kam Maria T Abreu Stephan R Targan Eric A Vasiliauskas | 2001 | The American Journal of Gastroenterology2001，，7： | 2 |
| 5 | Autologous mesenchymal stem cells for the treatment of secondary progressive multiple sclerosis: an open-label phase 2a proof-of-concept study显示文摘 | Peter Connick Madhan Kolappan Charles Crawley Daniel J Webber Rickie Patani Andrew W Michell Ming-Qing Du Shi-Lu Luan Daniel R Altmann Alan J Thompson Alastair Compston Michael A Scott David H Miller Siddharthan Chandran | 2012 | Lancet Neurology2012，，2： | 2 |
| 6 | Accurate computation of the radiation from simple antennas using the finite- difference time- domain method显示文摘 | Maloney J G Smith G S Scott W R JR | 1990 | IEEE Trans Antennas and Propagat1990，38，7： | 1 |
| 7 | The role of betaamyloid precursor protein (beta-APP) staining in the neuropathologic evaluation of sudden infant death and in the initiation of clinical investigations of subsequent siblings显示文摘 | Byard R W Blumbergs P Scott G | 2006 | Am J Forensic Med and Pathology2006，27，4： | 1 |
| 8 | Niemann-Pick C1 like1 protein is critical for intestinal cholesterol absorption显示文摘 | Scott W Altmann Harry R DavisJr | 2004 | Science2004，303，： | 1 |
| 9 | Numerical schemes for a model of nonlinear dispersive waves显示文摘 | BONA J L PRITCHARD W G SCOTT L R | 1985 | Computer Physics Communications1985，60，： | 1 |
| 10 | Activation induced apoptosis in lymphocytes显示文摘 | Green D R Scott D W | 1994 | Curr Opin Immunol1994，，6： | 1 |
| 11 | A physically based,non-dimensional parameter for discriminating between locations of freezing rain and ice pellets显示文摘 | Czys R R Scott R W Tang K C | | 0，，04： | 1 |
| 12 | Trifluoroacetate profiles in the Arctic,Atlantic,and Pacific Oceans显示文摘 | B F Scott R W Macdonald | | 0，，： | 1 |
| 13 | Centraliza- tion, Fragmentation, and School District Complexity 显示文摘 | MEYER J SCOTT W R STRANG D | 1987 | Administrative Science Quarterly1987，32，2： | 1 |
| 14 | A Multidimensional Model of Organizational Legitimacy: Hospital Survival in Changing Institutional Environments 显示文摘 | RUEF M SCOTT W R | 1998 | Adminis- trative Science Quarterly1998，43，4： | 1 |
| 15 | percutaneous transthoraeic needle aspiration biopsy:a comprehensive review of its current role in the diagnosis and treatment of lung lumors显示文摘 | Larseheid R C Thorpe P E Scott W J | 1998 | Chest1998，114，3： | 1 |
| 16 | Peer Counseling 显示文摘 | Scott S H Warner R W | 1974 | Personnel and Guidance Journal1974，，53： | 1 |
| 17 | Making sense out of sulfated tin dioxide mesostructures 显示文摘 | Scott R W J Coombs N Ozin G A | 2003 | Mater Chem2003，13，： | 1 |
| 18 | Auditors' Legal Liability, Collusion with Management, and Investors' Loss 显示文摘 | MOORE G SCOTT W R | 1989 | Contemporary Accounting Research1989，5，2： | 1 |
| 19 | Albumin concentrations are primarily determined by the body cell mass and the systemic inflammatory response in cancer patients with weight loss 显示文摘 | McMillan D C Watson W S Scott H R | 2001 | Nutr Cancer2001，39，2： | 1 |
| 20 | Cracking and Deformation of Axially Reinforced Members Subjected to Pure Tension 显示文摘 | Beeby A W Scott R H | 2005 | Magazine of Concrete Research2005，57，10： | 1 |
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