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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-throughput screening of mouse gene knockouts identifies established and novel skeletal phenotypes显示文摘Screening gene function in vivo is a powerful approach to discover novel drug targets. We present high-throughput screening(HTS) data for 3 762 distinct global gene knockout(KO) mouse lines with viable adult homozygous mice generated using either gene-trap or homologous recombination technologies. Bone mass was determined from DEXA scans of male and female mice at 14 weeks of age and by microCT analyses of bones from male mice at 16 weeks of age. Wild-type(WT) cagemates/littermates were examined for each gene KO. Lethality was observed in an additional 850 KO lines. Since primary HTS are susceptible to false positive findings, additional cohorts of mice from KO lines with intriguing HTS bone data were examined. Aging,ovariectomy, histomorphometry and bone strength studies were performed and possible non-skeletal phenotypes were explored. Together, these screens identified multiple genes affecting bone mass: 23 previously reported genes(Calcr, Cebpb, Crtap, Dcstamp, Dkk1, Duoxa2, Enpp1, Fgf23, Kiss1/Kiss1 r, Kl(Klotho),Lrp5, Mstn, Neo1, Npr2, Ostm1, Postn, Sfrp4, Slc30a5, Slc39a13, Sost, Sumf1, Src, Wnt10b), five novel genes extensively characterized(Cldn18, Fam20 c, Lrrk1, Sgpl1, Wnt16), five novel genes with preliminary characterization(Agpat2, Rassf5, Slc10a7, Slc26a7, Slc30a10) and three novel undisclosed genes coding for potential osteoporosis drug targets. | Robert Brommage Jeff Liu Gwenn M Hansen Laura L Kirkpatrick David G Potter Arthur T Ss Brian Zambrowicz David R Powell Peter Vogel | 2014 | Bone Research2014，2，3： | 7 |
| 3 | The DA VINCI Study: Phase 2 Primary Results of VEGF Trap-Eye in Patients with Diabetic Macular Edema显示文摘 | Diana V. Do Ursula Schmidt-Erfurth Victor H. Gonzalez Carmelina M. Gordon Michael Tolentino Alyson J. Berliner Robert Vitti Rene Rückert Rupert Sandbrink David Stein Ke Yang Karola Beckmann Jeff S. Heier | 2011 | Ophthalmology2011，，9： | 3 |
| 4 | A humanized anti-IL-6 antibody (ALD518) in non-small cell lung cancer显示文摘 | Trevor J Bayliss Jeff T Smith Michael Schuster Konstantin H Dragnev James R Rigas | 2011 | Expert Opinion on Biological Therapy2011，，12： | 2 |
| 5 | HIS transformation for the integration of radar imagery with Other remotely sensed data显示文摘 | Harris Jeff R Murray R | 1990 | PE and RS1990，56，12： | 1 |
| 6 | Surgical resection of the primary tumor is associated with increased long-term survival in pa- tients with Stage IV breast cancer after controlling for site of metas- tasis显示文摘 | Fields R C Jeffe D B Trinkaus K | 2007 | Ann SurgOncol2007，14，12： | 1 |
| 7 | Research on gain scheduling显示文摘 | Wilson J R Jeff S S | 2000 | Automatica2000，36，10： | 1 |
| 8 | Cyclooxygenase-1 deficiency in bone marrow cells increases early atherosclerosis apolipoprotein E and low-density lipoprotein receptor null mice显示文摘 | VLADIMIRR B LEI D JEFF R | 2006 | Circulation2006，113，： | 1 |
| 9 | Antiangiogenic Therapy for High-Grade Gliomas 显示文摘 | Marc CC Jeff R | 2009 | CNS & Neurological Disorders - Drug Targets2009，8，： | 1 |
| 10 | Off-axis systems for 4-m class telescopes显示文摘 | GILBERTO M JEFF R K | 1998 | Applied Optics1998，3，6： | 1 |
| 11 | Microstructural control inlead alloys for storage battery application显示文摘 | PERKINS JEFF EDWARDS R G | 1975 | Journal of MaterialScience1975，10，1： | 1 |
| 12 | 4-M Off-Axis Telescope 显示文摘 | Gilberto Moretto Jeff R Kuhn | 1998 | Proc SPIE1998，3352，： | 1 |
| 13 | Metabolism dispositionand excretion of melamine in male Fischer 344 rats显示文摘 | Mast R W Jeff coat A R Sadler B M | 1983 | FoodChem Toxicol1983，21，6： | 1 |
| 14 | Pollution from land runoff显示文摘 | Chesters G Coote D R Jeffs D N Konrad J C Ostry R C Robinson J V | 1980 | Environ Science Technology1980，14，2： | 1 |
| 15 | Toward a new generation of virtual humans for interactive experiences显示文摘 | JEFF R STACY M | 2002 | IEEE Intelli-gent Systems2002，17，4： | 1 |
| 16 | Surgical resection of the primary tumor is associated with increased long-term survival in patients with stage IV breast cancer after controlling for site of metastasis显示文摘 | Fields R C Jeffe D B Trinkaus K | 2007 | Ann Surg Oncol2007，14，12： | 1 |
| 17 | Efficient one step synthesis of diastereoisomeric cyclic dipeptides from amino acids: three diastereoisomers of cyclo-L-isoleucyl-l-isoleucine 显示文摘 | Cook B R Hill R G Jeffs E | 1992 | J Chem Soc Perkin Trans1992，，10： | 1 |
| 18 | Cooperative control and potential games 显示文摘 | Jason R Marden GiJrdal Arslan Jeff S Shamma | 2009 | IEEE Transactions on Sys- tems Man and Cybernetics2009，39，6： | 1 |
| 19 | Relationships between fungal spore morphologies and surface properties for entomopathogenic members of the genus Beauveria, Metarhizium, Paecilomyces, Tolypoeladium and Vertieillium显示文摘 | JEFFS LB XAVIER H J MATAI R E | 1999 | Canadian Journal of Microbiology1999，45，： | 1 |
| 20 | Ultra-wide band Radio Design:The Promise of High-Speed, Short-Range Wireless Connectivity 显示文摘 | SUMIT R JEFF R FOERSTER V | 2004 | Proceedings of The IEEE2004，92，2： | 1 |
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