The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

作     者：Kamal Choudhary Kevin F.Garrity Andrew C.E.Reid Brian DeCost Adam J.Biacchi Angela R.Hight Walker Zachary Trautt Jason Hattrick-Simpers A.Gilad Kusne Andrea Centrone Albert Davydov Jie Jiang Ruth Pachter Gowoon Cheon Evan Reed Ankit Agrawal Xiaofeng Qian Vinit Sharma Houlong Zhuang Sergei V.Kalinin Bobby G.Sumpter Ghanshyam Pilania Pinar Acar Subhasish Mandal Kristjan Haule David Vanderbilt Karin Rabe Francesca Tavazza 

作者机构：Materials Measurement LaboratoryNational Institute of Standards and TechnologyGaithersburgMD 20899USA Theiss ResearchLa JollaCA 92037USA Department of Chemistry and BiochemistryUniversity of MarylandCollege ParkMD 20742USA Physical Measurement LaboratoryNational Institute of Standards and TechnologyGaithersburgMD 20899USA Materials and Manufacturing DirectorateAir Force Research LaboratoryWright–Patterson Air Force BaseDaytonOH 45433USA Department of Materials Science and EngineeringStanford UniversityStanfordCA 94305USA Department of Electrical and Computer EngineeringNorthwestern UniversityEvanstonIL 60208USA Department of Materials Science and EngineeringTexas A&M UniversityTexasTX 77843USA Joint Institute for Computational SciencesUniversity of TennesseeKnoxvilleTN 37996USA National Institute for Computational SciencesOak Ridge National LaboratoryOak RidgeTN 37831USA School for Engineering of Matter Transport and EnergyArizona State UniversityTempeAZ 85287USA Center for Nanophase Materials SciencesOak Ridge National LaboratoryOak RidgeTN 37831USA Materials Science and Technology DivisionLos Alamos National LabLos AlamosNM 87545USA Department of Mechanical EngineeringVirginia TechBlacksburgVA 24061USA Department of Physics and AstronomyRutgers UniversityPiscatawayNJ 08901USA 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2020年第6卷第1期

页      面：234-246页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0701[理学-数学] 081201[工学-计算机系统结构] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：K.C.thanks the computational support from XSEDE computational resources under allocation number TGDMR 190095 Contributions from K.C.were supported by the financial assistance award 70NANB19H117 from the U.S.Department of Commerce,National Institute of Standards and Technology Contributions by S.M.,K.H.,K.R.,and D.V.were supported by NSF DMREF Grant No.DMR-1629059 and No.DMR-1629346 X.Q.was supported by NSF Grant No.OAC-1835690 A.A.acknowledges partial support by CHiMaD(NIST award#70NANB19H005) G.P.was supported by the Los Alamos National Laboratory’s Laboratory Directed Research and Development(LDRD)program’s Directed Research(DR)project#20200104DR 

主　　题：automated JAR databases 

摘      要：The Joint Automated Repository for Various Integrated Simulations(JARVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and machine learning(ML)*** is motivated by the Materials Genome Initiative(MGI)principles of developing open-access databases and tools to reduce the cost and development time of materials discovery,optimization,and deployment.