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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 | Active learning for accelerated design of layered materials显示文摘Hetero-structures made from vertically stacked monolayers of transition metal dichalcogenides hold great potential for optoelectronic and thermoelectric devices.Discovery of the optimal layered material for specific applications necessitates the estimation of key material properties,such as electronic band structure and thermal transport coefficients.However,screening of material properties via brute force ab initio calculations of the entire material structure space exceeds the limits of current computing resources.Moreover,the functional dependence of material properties on the structures is often complicated,making simplistic statistical procedures for prediction difficult to employ without large amounts of data collection.Here,we present a Gaussian process regression model,which predicts material properties of an input hetero-structure,as well as an active learning model based on Bayesian optimization,which can efficiently discover the optimal hetero-structure using a minimal number of ab initio calculations.The electronic band gap,conduction/valence band dispersions,and thermoelectric performance are used as representative material properties for prediction and optimization.The Materials Project platform is used for electronic structure computation,while the BoltzTraP code is used to compute thermoelectric properties.Bayesian optimization is shown to significantly reduce the computational cost of discovering the optimal structure when compared with finding an optimal structure by building a regression model to predict material properties.The models can be used for predictions with respect to any material property and our software,including data preparation code based on the Python Materials Genomics(PyMatGen)library as well as python-based machine learning code,is available open source. | Lindsay Bassman Pankaj Rajak Rajiv K.Kalia Aiichiro Nakano Fei Sha Jifeng Sun David J.Singh Muratahan Aykol Patrick Huck Kristin Persson Priya Vashishta | 2018 | npj Computational Materials2018，，1： | 10 |
| 3 | Plasmonic mode mixing in nanoparticle dimers with nm-separations via substrate-mediated coupling显示文摘 | Jesse Theiss Mehmet Aykol Prathamesh Pavaskar Stephen B. Cronin | 2014 | Nano Research2014，7，9： | 2 |
| 4 | Inhibition of epidural scar tissue formation after spinal surgery:external irradiation vs spinal membrane application显示文摘 | Bora H Aykol SV Akyurek N | | 0，，02： | 1 |
| 5 | Heavy metal pollution and acid drainage from the abandoned Balya Pb-Zn sulfide mine NW Anatolia,Turkey显示文摘 | Aykol A | | 0，，： | 1 |
| 6 | Surface phase diagram and stability of(001)and(111)Li Mn2O4 spinel oxides显示文摘 | Kim S Aykol M Wolverton C | 2015 | Physical Review B2015，92，11： | 1 |
| 7 | Inbibition of epidural sear tissue formation afer spinal surgery:external irradiation versas spinal membrane application 显示文摘 | Bora H Aykol SV Akyurek N | 2001 | Int J Radiat Oncol Biol Phys2001，51，2： | 1 |
| 8 | Nanoclay assisted strengthening of the fiber/matrix interface in functionally filled polyamide 6 composites显示文摘 | ISITMAN N A AYKOL M KAYNAK C | 2010 | Composite Structures2010，92，： | 1 |
| 9 | Cretaceous red pelagic carbonates of northern Turkey: Their place in the opening history of the Black Sea显示文摘 | GORUR N TUYSUZ O AYKOL A | 1993 | Eclogae Geol Helv1993，86，： | 1 |
| 10 | Inhibition ofepidural scar tissue formation after spinal surgery:External irradiation vs,spinal membrane application显示文摘 | Bora H Aykol SV Akyurek N | 2001 | Int J Radiat Oncol Biol Phys2001，51，2： | 1 |
| 11 | The effect of low-level laser thera- py as an adjunct to non-surgical periodontal treatment显示文摘 | Aykol G Baser U Maden I | 2011 | Journal of Periodontology2011，82，3： | 1 |
| 12 | The effect of low-level laser therapy as an adjunct to non-surgical periodontal treatment显示文摘 | Aykol G Baser U Maden I | 2011 | J Periodontol2011，82，3： | 1 |
| 13 | The effect of 2 -Chloroadenosine on the ATP level Na ^+, K^+ -ATPase activity in experimental brain ischemia of Gerbil 显示文摘 | Turkozkan N Aykol S Bilgihan A | 1996 | Gen Pharmaeol1996，27，： | 1 |
| 14 | Optical manipula- tion of plasmonic nanoparticles, bubble formation and patterning of SERS aggregates 显示文摘 | Liu Z W Hung W H Aykol M | 2010 | Nanotechnology2010，21，10： | 1 |
| 15 | Clinical evaluation of roxithromycin:a double-blind, placebo-controlled and crossover trial in patients with acne vulgaris显示文摘 | Ferahbas A Utas S Aykol D Borlu M Uksal U | 2004 | J Dermatol2004，31，： | 1 |
| 16 | The effect of 2-chloroadenosine on lipid peroxide level during experimental cerebral ischemia-reperfusion in gerbils显示文摘 | Yavuz O Turkozkan N Bilgihan A Dogulu F Aykol S | 1997 | Free Radic Biol Med1997，22，12： | 1 |
| 17 | Inhibition of epidural scar tis- sue formation after spinal surgery: external irradiation vs spinal membrane application 显示文摘 | Bora H Aykol SV Akyurek N | 2001 | Int J Radiat Oncol Biol Phys2001，51，2： | 1 |
| 18 | Cretaceous red pelagic carbonates of northern Turkey:Their place in the pening history of the Black Sea显示文摘 | GORUR N TUYSUZ O AYKOL A | 1993 | Eclogae Geol Helv1993，86，： | 1 |
| 19 | Inhibition of epidural scar tissue formation after spinal surgery:external irradiation ws spinal membrane application显示文摘 | Bora H Aykol SV Akyurek N | 2001 | Int Radiat Oncol Bid Phys2001，51，3： | 1 |
| 20 | Cretaceous red pelagic carbonates of northern Turkey: Their place in the opening history of the Black Sea显示文摘 | GORUR N TUYSUZ O AYKOL A | 1993 | Eclogae Geologicae Helvetiae1993，86，3： | 1 |
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