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| 1 | Towards efficient data exchange and sharing for big-data driven materials science:metadata and data formats显示文摘With big-data driven materials research,the new paradigm of materials science,sharing and wide accessibility of data are becoming crucial aspects.Obviously,a prerequisite for data exchange and big-data analytics is standardization,which means using consistent and unique conventions for,e.g.,units,zero base lines,and file formats.There are two main strategies to achieve this goal.One accepts the heterogeneous nature of the community,which comprises scientists from physics,chemistry,bio-physics,and materials science,by complying with the diverse ecosystem of computer codes and thus develops“converters”for the input and output files of all important codes.These converters then translate the data of each code into a standardized,codeindependent format.The other strategy is to provide standardized open libraries that code developers can adopt for shaping their inputs,outputs,and restart files,directly into the same code-independent format.In this perspective paper,we present both strategies and argue that they can and should be regarded as complementary,if not even synergetic.The represented appropriate format and conventions were agreed upon by two teams,the Electronic Structure Library(ESL)of the European Center for Atomic and Molecular Computations(CECAM)and the NOvel MAterials Discovery(NOMAD)Laboratory,a European Centre of Excellence(CoE).A key element of this work is the definition of hierarchical metadata describing state-of-the-art electronic-structure calculations. | Luca M.Ghiringhelli Christian Carbogno Sergey Levchenko Fawzi Mohamed Georg Huhs Martin Luders Micael Oliveira Matthias Scheffler | 2017 | npj Computational Materials2017，，1： | 5 |
| 2 | Parametrically constrained geometry relaxations for high-throughput materials science显示文摘Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations.Unfortunately,many of the traditional methods fail when the global crystal symmetry is broken,even when the distortion is only a slight perturbation(e.g.,Jahn-Teller like distortions).Here we introduce a flexible and generalizable parametric relaxation scheme and implement it in the all-electron code FHI-aims.This approach utilizes parametric constraints to maintain symmetry at any level.After demonstrating the method’s ability to relax metastable structures,we highlight its adaptability and performance over a test set of 359 materials,across 13 lattice prototypes.Finally we show how these constraints can reduce the number of steps needed to relax local lattice distortions by an order of magnitude.The flexibility of these constraints enables a significant acceleration of high-throughput searches for novel materials for numerous applications. | Maja-Olivia Lenz Thomas A.R.Purcell David Hicks Stefano Curtarolo Matthias Scheffler Christian Carbogno | 2019 | npj Computational Materials2019，，1： | 2 |
| 3 | Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition显示文摘A public data-analytics competition was organized by the Novel Materials Discovery(NOMAD)Centre of Excellence and hosted by the online platform Kaggle by using a dataset of 3,000(Al_(x)GayIn_(1-x-y))_(2)O_(3) compounds.Its aim was to identify the best machinelearning(ML)model for the prediction of two key physical properties that are relevant for optoelectronic applications:the electronic bandgap energy and the crystalline formation energy.Here,we present a summary of the top-three ranked ML approaches.The first-place solution was based on a crystal-graph representation that is novel for the ML of properties of materials.The second-place model combined many candidate descriptors from a set of compositional,atomic-environment-based,and average structural properties with the light gradient-boosting machine regression model.The third-place model employed the smooth overlap of atomic position representation with a neural network.The Pearson correlation among the prediction errors of nine ML models(obtained by combining the top-three ranked representations with all three employed regression models)was examined by using the Pearson correlation to gain insight into whether the representation or the regression model determines the overall model performance.Ensembling relatively decorrelated models(based on the Pearson correlation)leads to an even higher prediction accuracy. | Christopher Sutton Luca M.Ghiringhelli Takenori Yamamoto Yury Lysogorskiy Lars Blumenthal Thomas Hammerschmidt Jacek R.Golebiowski Xiangyue Liu Angelo Ziletti Matthias Scheffler | 2019 | npj Computational Materials2019，，1： | 2 |
| 4 | Laparoscopic Versus Open Surgery for Rectal Cancer: Long-Term Oncologic Results显示文摘 | Christophe Laurent Fabien Leblanc Philippe Wütrich Mathieu Scheffler Eric Rullier | 2009 | Annals of Surgery2009，，： | 2 |
| 5 | Forma-tion and stability of self-assembled coherent islands in highly mismatched heteroepitaxy显示文摘 | WANG L G SCHEFFLER M MOLL N | 1999 | Physical Review Letters1999，82，20： | 1 |
| 6 | Evaluation of putative seed-specific promoters for Linum usitatissimum显示文摘 | Drexler H H S Scheffler J A Heinz E | 2003 | Molecular Breed- ing2003，11，： | 1 |
| 7 | Systematic review of the experimental use of temporary skeletal anchorage devices in orthodontics 显示文摘 | Cornelis M Scheffler NR De Clerck HJ | 2007 | Am J Orthod Dentofacial Orthop2007，131，： | 1 |
| 8 | Porcine satellite cells are restricted to a phenotype resembling their muscle origin显示文摘 | H. Zhu S. Park J. M. Scheffler S. Kuang A. L. Grant D. E. Gerrard | 2013 | Journal of Animal Science2013，，10： | 1 |
| 9 | MR angiography of the thoracic vessels显示文摘 | G. Bongartz M. Boos K. Winter M. Br?ndli K. Scheffler | 1997 | Der Radiologe1997，，7： | 1 |
| 10 | High-throughput genotyping of commercial sugarcane clones with microsatellite (SSR) DNA markers显示文摘 | Pan Y B Scheffler B Richard E P | 2007 | Sugar Tech2007，9，： | 1 |
| 11 | Pretreatment vascular endothelial growth factor(VEGF) and matrix metalloproteinase-9(MMP-9) serum levels in patients with metastatic non-small cell lung cancer(NSCLC)显示文摘 | Laack E Scheffler A Burkholder I | 2005 | Lung Cancer2005，50，1： | 1 |
| 12 | Chalcone synthase cDNA from Oryza sativa 显示文摘 | Scheffler B E Reddy A R Hoffmann I | 1995 | Plant Physiol1995，109，： | 1 |
| 13 | High-throughput genotyping of commercial sugarcane clones with microsatellite(SSR) DNA markers显示文摘 | Pan Y B Scheffler B Richard E P | 2007 | Sugar Tech2007，，9： | 1 |
| 14 | Molecular analysis of C1 alleles in Zea mays defines regions involved in the expression of this regulatory gene显示文摘 | Scheffler B Franken P Schutt E | 1994 | Mol Gen Genet1994，242，1： | 1 |
| 15 | Galectin-3 as ad- junct to HBME-1 staining of fine-needle aspiration bi- opsy samples of thyroid nodules显示文摘 | Scheffler P Forest V Florea A | 2014 | Arch Otolaryngol Head Neck Surg2014，151，1： | 1 |
| 16 | Analysis of input functions from different arterial branches with gamma variate functions and cluster analysis for quantitative blood volume measurements显示文摘 | Rausch M Scheffler K Rudin M | 2000 | Magn Reson Imaging2000，18，10： | 1 |
| 17 | A method for a more complete in vitro Parkinson's model:slice culture bioassay for modeling maintenance and repair of the nigrostriatal circuit显示文摘 | Kearns S M Scheffler B Goetz AK | 2006 | J Neurosci Methods2006，157，1： | 1 |
| 18 | Cloning,antisense RNA inhibition and the coordinated expression of UDPGlucose pyrophosphorylase with starch biosynthetic genes in potato tubers显示文摘 | Spychalla J P Scheffler B E Sowokinos J R | 1994 | J Plant Physiol1994，144，： | 1 |
| 19 | Density-functional theory study of the initial oxygen incorporation in Pd(111)显示文摘 | Todorova M Reuter K Scheffler M | 2005 | Physical Review B2005，71，19： | 1 |
| 20 | Microbial and antibiotic resistant constituents associated with biological aerosols and poultry litter within a commercial poultry house显示文摘 | Brooks J P McLaughlin M R Scheffler B | 2010 | Science of the Total Environment2010，408，20： | 1 |
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