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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 | Impurity induced disordering in InGaAs/InGaAlAs quantum wells using implanted fluorine and boron显示文摘 | Bryce A C Marsh J H Gwilliam R | 1991 | IEEE Proceeding-J1991，38，2： | 2 |
| 3 | Hematopoietic AMPK [Beta]1 reduces mouse adipose tissue macrophage inflammation and insulin resistance in obesity显示文摘 | Galic Sandra Fullerton Morgan D Schertzer Jonathan D Sikkema Sarah Marcinko Katarina Walkley Carl R Izon David Honeyman Jane Chen Zhi-Ping van Denderen Bryce J Kemp Bruce E Steinberg Gregory R | 2011 | Journal of Clinical Investigation2011，，12： | 2 |
| 4 | Stable bigbly-efficient blue emitters witb improved electron affinity 显示文摘 | PEREPICHKA I I PEREPICHKA I F BRYCE M R Dibenzothiophene-S S-dioxide-fluorene cooligomers | 2005 | Chem Comm2005，，： | 1 |
| 5 | The theaflavins of black tea tetrahedron显示文摘 | BRYCE T MALLOWS R | 1973 | 29(1):125-1421973，29，1： | 1 |
| 6 | Review of mate- rials issues in supercritical water oxidation systems and the need for corrosion control显示文摘 | Eliaz N Bryce M D Latanision R M | 2003 | Trans Indian Inst Met2003，56，3： | 1 |
| 7 | 显示文摘 | Hughes G Bryce M R | 2005 | J Mater Chem2005，15，： | 1 |
| 8 | A 95 Mo and 13C solid-state NMR and relativistic DFT investigation of mesitylenetricarbonylmolybdenum(0)-a typical transition metal piano-stool complex显示文摘 | Bryce D L Wasylishen R E | 2002 | Phys Chem Chem Phys2002，4，15： | 1 |
| 9 | Recent Advances in White Organic Light- Emitting Materials and Devices (WOLEDs) 显示文摘 | Kamtekar K T Monkman A P Bryce M R | 2010 | Advanced Materials2010，22，5： | 1 |
| 10 | Tetrathiafulvalenes as π-electron donor for intramolecular charge transfer materials显示文摘 | Martin R Bryce | 1999 | Adv Mat1999，11，1： | 1 |
| 11 | The global prevalence of dementia: a systematic review and metaanalysis 显示文摘 | Prince M Bryce R Albanese E | 2013 | Alzheimers Dement2013，9，： | 1 |
| 12 | 2-ethoxy-3-pyridylboronic acid A versatile reagent for the synthesis of highly-functionalised 3-aryl/heteroaryl-pyridines via Suzuki cross-coupling reaetions显示文摘 | THOMPSON A BATSANOV A S BRYCE M R | 2005 | Tetrahedron2005，，61： | 1 |
| 13 | A novel hexakis (tetrathiafulvalene) derivative: synthesis,structure and electrochemical properties 显示文摘 | Christensen C A Bryce M R Batsanov A S | 2000 | Chem Commun2000，，： | 1 |
| 14 | Molecular characteriza- tion of cefoxitin-resistant Escherichia coli from Canadian hospi- tals显示文摘 | Mulvey M R Bryce E Boyd D A | 2005 | Antimicrob Agents Chemother2005，49，35： | 1 |
| 15 | Pre-osteoblast infiltration and differentiation in highly porous apatite-coated PLLA electrospun scaffolds显示文摘 | BRYCE M Whited JON R Whitney MATTHIAS C Hofmann | 2011 | Biomaterials2011，，32： | 1 |
| 16 | A biosensor for moni- toring formaldehyde using a new lipophilic tetrathiafulvalene-tet- racyanoquinodimethane salt and a polyurethane membrane 显示文摘 | Kataky R Bryce M R Goldenberg L | 2002 | Talanta2002，56，3： | 1 |
| 17 | Current trends in tetrathiafulvalene chem- istry: Towards increased dimensionality 显示文摘 | Bryce M R | 1999 | J Mater Chem1999，5，： | 1 |
| 18 | Synthesis and electronic properties of poly ( 2-phenylthieno thiophene) :A new low band gap polymer显示文摘 | Goldenberg L M Bryce M R Petty M C | 2008 | J Ma- ter Chem2008，9，： | 1 |
| 19 | Stiffening effects of cortical bone on vertebral cancellous bone in situ显示文摘 | Bryce R Aspden RM Wylch R | 1995 | Spine1995，20，9： | 1 |
| 20 | Exploring challenges and potentials of personal health records in dia betes self - management : implementation and initial assessment 显示文摘 | Hess R Bryce CL Paone S | 2007 | Telemed J E Health2007，13，： | 1 |
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