Role of cyberinfrastructure in educating the next generation of computational materials scientists

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Role of cyberinfrastructure in educating the next generation of computational materials scientists
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Sinnott, Susan B.
Phillpot, Simon R.
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An overview of cyberinfrastructures developed to advance the field of materials modeling is presented. The role of cyberinfrastructures in educating the next generation of the workforce is also discussed, with an emphasis on the Cyberinfrastructure for Atomistic Simulation (CAMS). The paper concludes with a summary regarding the future outlook of cyberinfrastructures, especially with regard to education. Keywords: Cyberinfrastructure; Material modeling; Education
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Sinnott and Phillpot Integrating Materials and Manufacturing Innovation 2014, 3:7 http://www.immijournal.com/content/3/1/7; Pages 1-5
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doi:10.1186/2193-9772-3-7 Cite this article as: Sinnott and Phillpot: Role of cyberinfrastructure in educating the next generation of computational materials scientists. Integrating Materials and Manufacturing Innovation 2014 3:7.

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University of Florida
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© 2014 Sinnott and Phillpot; licensee Springer. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited.
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REVIEWOpenAccessRoleofcyberinfrastructureineducatingthenext generationofcomputationalmaterialsscientistsSusanBSinnott*andSimonRPhillpot*Correspondence: ssinn@mse.ufl. edu DepartmentofMaterialsScience andEngineering,Universityof Florida,Gainesville,FL32611-6400, USAAbstractAnoverviewofcyberinfrastructuresdevelopedtoadvancethefieldofmaterials modelingispresented.Theroleofcyberinfrastructuresineducatingthenextgeneration oftheworkforceisalsodiscussed,withanemphasisontheCyberinfrastructurefor AtomisticSimulation(CAMS).Thepaperconcludeswithasummaryregardingthefuture outlookofcyberinfrastructures,especiallywithregardtoeducation. Keywords: Cyberinfrastructure;Materialmodeling;EducationBackgroundThelastdecadehaswitnessedtremendousgrowthinthedevelopmentandutilization ofcyberinfrastructuresinavarietyofscienceandengineeringdisciplines.Thisincludes thematerialsmodelingcommunity,wherecyberinfrastructureshavebeenusedto enablethesharingofinformationtoadvanceaspecificobjectivewithinateamof researchers,orwithinaspecificcommunitytodistributeinformationorestablishbest practices.Forexample,theAtomic-scaleFrictionResearchandEducationSynergy Hub(AFRESH)[1]wasdevelopedtosharelinkstocomputationaltools,dataprovided byusersandminedfromtheliterature,andbestpracticesformodelingfrictionwith atomic-scalesimulations. Cyberinfrastructureshaveadditionallybeenusedtohostdatabasesgeneratedfroma particularexperimentalapparatus,fromacomputationalprogram,and/orfrom publishedliterature.Havingextensive,specializeddatagatheredinasinglelocation andavailabletootherresearchersisextraordinarilybeneficialforsubsequentmaterial designanddiscovery.Thishasthereforebeenacommonwayinwhichcyberinfrastructure hasbeenused,atleastinpart.Forinstance,theMaterialsProjectatMIT[2]provides accesstodatabasesofmaterialpropertiesgeneratedusingfirst-principlescalculations.The focusisprimarilyonmaterialsforenergystor ageapplications,althoughtheinformation maybeusefulforavarietyofapplications.AnotherexampleistheAFLOWLIB[3] cyberinfrastructure,hostedatDukeUnive rsity,thatprovidesaccesstoanextensive databaseofmetalalloypropertiesandphasediagrams.AFLOWLIBalsohostsdatabasesof materialpropertiesthatincludestructural,electronic,andthermoelectriccharacteristics, tonamejustafew. Animportantuseofcyberinfrastructuresforcomputationalmaterialssciencehas beentogivebroadaccesstocomputationaltoolsofvarioustypes.Forexample,inthe 2014SinnottandPhillpot;licenseeSpringer.ThisisanOpenAccessarticledistributedunderthetermsoftheCreativeCommons AttributionLicense(http://creativecommons.org/licenses/by/2.0),whichpermitsunrestricteduse,distribution,andreproductioninany medium,providedtheoriginalworkisproperlycredited.SinnottandPhillpot IntegratingMaterialsandManufacturingInnovation 2014, 3 :7 http://www.immijournal.com/content/3/1/7

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caseofAFRESHaccesstotoolsfordisplayingtheoutputofatomic-scalesimulations andexamplesfortheiroptimalusewereprovided.Additionally,boththeMaterials ProjectandAFLOWLIBallowuserstocarryelectronicstructurecalculations throughthecyberinfrastructureitselfatcomputerslocatedatthehostinginstitution. Cyberinfrastructuresmayfurtherservetoorganizeanddisseminateinformationthatis criticalfortheoptimaluseofacomputationalmethod.Thisisexemplifiedbythe openKIMproject[4]andtheNISTInteratomicPotentialsRepositoryProject[5] thatcataloginteratomicpotentialsforclassicalsimulationsinauniquewaysothatthey maybeclearlyidentifiedwhentheyareuse d.Thesecyberinfrastructuresfurther hosttheirorganizationalsystemsinauserfriendlywayandpropagateinformation tothecommunityasawhole. Anadditionalimportantapplicationofcyberinfrastructureincomputationalmaterials scienceandengineeringistoenhancetheeducationofthenextgenerationofcomputationalmaterialsscientists.Forexample,theopenKIMprojecthasheldseveralworkshops, primarilystudentsandpostd ocs,abouttheopenKIMcatalogingsystem,including informationonhowtomigratepotentialstothecyberinfrastructure,andtohowto fullyusedtheoftheopenKIMsyste mforpotentialdevelopment. Thiseducationalroleiscriticalandwilldeepentheunderstandingofnewcomersto thefield,assistthemwithlearningtouseimportanttechnicalsoftwareforcomputing anddataanalysis,andprovideaforumforthemtoshareinformation.Educatingthe nextgenerationinthismannerisalsoacriticalsteptoensurethelong-termviabilityof thecyberinfrastructureitself.Indeed,itwillultimatelybethisnextgenerationwhowill use,maintain,andexpandtheseplatforms.ReviewTheCyberinfrastructureforAtomisticMaterialsScience(CAMS)[6]isapilot-project stageplatformfocusedonmodelingmaterialsattheatomicscale,withanemphasison microstructuralfeatures.Itfillsanumberoftherolesdiscussedabove.Forexample,it housesanactivelycurated “ virtuallibrary ” ofmicrostructuresamples,whereeach samplecontainstheatomic-scalecoordinatesofaspecifiedmaterialmicrostructure. Themicrostructuresthatarefeaturedincludemultiplegrainboundaries,surfaces, dislocations,nanocrystallinesamples,andrelatedstructures.CAMSalsolinkstosimilar databasestoassisttheuserinfindingthestructureofinterest,reduceduplicationacross suchlibraries,andultimatelytoencouragethesharingofinformationacrossplatforms. UsersarealsoencouragedtocontributesamplestotheCMASlibrary. Importantly,CAMSisactivelyengagedineducationalactivities(seeFigure1).Partof themotivationforthisistoincreaseuseofthevirtuallibraryandtogrowthenumber ofsamplesthatarecontainedwithinit.However,themainmotivationistiedtothe centralmissionofCAMS,whichistoassistthematerialscommunitybyservingasa hubfordisseminatinginformationonatomic-scalemodelingandrelatedmethods, especiallyastheyapplytomicrostructuralfeatureswithinmaterials.Akeytarget constituencyisthenextgenerationofmaterialsmodelers,includingstudents,postdocs, juniorfaculty,andothernewcomerstothefield. Toreachthisaudience,inspring2013CAMSsponsoredandhostedasummer schoolon “ SimulationofComplexMicrostructureinMaterials ” attheUniversityofSinnottandPhillpot IntegratingMaterialsandManufacturingInnovation 2014, 3 :7Page2of5 http://www.immijournal.com/content/3/1/7

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Florida.Morethan50participantsfrom20differentU.S.institutionsandoneGerman universityparticipated.Theinstructorsfortheweek-longschoolwerecomputational andexperimentalresearcherswithconsi derableexpertisefrommultipleU.S. academicinstitutions,oneGermanuniversity,andU.S.NationalLaboratories.After eachpresentation,participantswerechargedinworkingingroupstodevelopquestions forthespeakers.Insodoing,thegroupmembersansweredmanyofeachother ’ squestions andreinforcedthelearningthathadtakenplaceinthepresentation.Thelecturerthen returnedforanextendedquestionandanswersession;thequestionsthatthegroupsthen broughtforwardweresophisticatedandwellthoughtout,andthusinitiatedextensiveand detailedfurtherdiscussions.Manyparticipants,bothstudentsandlecturers,commented ontheeffectivenessofthisapproach.Inaddition,theparticipantsweregivenatraining sessiononhowtouseanduploadstructurestotheCAMSvirtuallibrary;theywerefurther encouragedtocontributestructurestoitduringandaftertheschool.Theparticipants presentedresearchresultsfromtheirhome institutioninapostersessionandworked togetherinteamstodevelopresearchproposalsbasedonthetopicspresentedatthe school.Awardsweregiventothebestpostersandbestproposalsbyapanelofjudges populatedbyadiversemixofinstructors.Lastly,theschoolsetasidetimeforprofessional developmentactivities,includingadiscussionledbyarepresentativeoftheUniversity ofFlorida ’ sCollegeofEngineeringEntrepreneu rshipInstitute,anddiscussionsof theirprofessionallivesbyafacultymembe rataresearch-intensiveinstitutionand astaffmemberataUSDepartmentofEnergyNationalLaboratory. TheCAMS-runsummerschoolthuscontainedmanyopportunitiesfortechnical, professional,andinterpersonaldevelopment onthepartoftheparticipants.Whiletravel grantstotheparticipantsensuredbroadparticipation,thenumberofattendeeswasstill limitedbytheinevitablelogisticallimitationsofanysuchactivity.Therefore,copiesofmost ofthepresentationsandvideosofmostofthelecturesareprovidedfreeofchargeonCAMS (seeFigure2)toanyonewhogoesthroughasimpleregistrationprocess.Inthisway,the impactoftheeducationaleffortisdisseminatedbro adlythusfurtherincreasingaccessibility. Figure1 InformationpageforCAMSsummerschool. SinnottandPhillpot IntegratingMaterialsandManufacturingInnovation 2014, 3 :7Page3of5 http://www.immijournal.com/content/3/1/7

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InthisrespectCAMSjoinsother,moreestablishedcyberinfrastructuresthatare focusedoneducationalactivities.Forin stance,theCAVSCyberDesigneffortat MississippiStateUniversity[7]isacomprehensivewikisitedevotedtothetopicof integratedcomputationalmaterialengineeri ng.Specifically,thiscyberinfrastructure isfocusedonprovidingaccessandguidancetocomputationalmaterialsscience methodstoenabletheiruseinconjunctionwithdesignandmanufacturing.Several differentmodelsareprovidedrelatedtomaterialsdesignandeducationalcourses atavarietyofeducationalinstitutions,highlightingthepowerofacyberinfrastructureto enablethesharingofexpertiseandeducationaltoolsamongeducators.Similarly,the nanoHUB[8]basedatPurdueUniversitycontainsalargenumberofcomputationaltools, lectures,andotherresourcesintheareaofnanoscienceandnonotechnology,witha particularstrengthintheareaofelectronicdevices.ConclusionsThefutureofcyberinfrastructuresreliesontheirabilitytosuccessfullymeettheneeds oftheirconstituenciesandtoprovideresourcesthataredeemedtobevaluable. Additionally,resourcestosustaintheir maintenanceandcontinuedgrowthhaveto beavailable.Theabilityofcyberinfrastructurestoutilizeeachother ’ sresourcesis particularlykey,asthiswillalloweachonetomagnifytheeffectoftheindividual effort.Itisalsoimportantthattheyworkwithother,perhapslessformal,effortsin communitybuilding.EffortssuchastheMaterialsInnovation@TMSwebsite (http://materialsinnovation.tms.org/)gr eatlyassistcyberinfrastructurestoconnect withoneanotherandachievethisgoal. Anexampleofsuchcooperationisthespring2014summerschooltitled “ TransformationalTechnologiesinMolecularSimulations ” thatwillbeheldatthe UniversityofWisconsin-Madison(UW).Thissummerschoolisco-sponsoredby CAMSandtheMaterialsHUB[9],acyberinfrastructurefocusedonthedevelopment Figure2 Postedpresentationsforthe2013CAMSsummerschool. SinnottandPhillpot IntegratingMaterialsandManufacturingInnovation 2014, 3 :7Page4of5 http://www.immijournal.com/content/3/1/7

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ofnewtheoriesandcomputationaltoolsfortherapidcalculationofmaterial propertiesattheatomicscale.TheUWMaterialsResearchScienceandEngineering Center(MRSEC)InterdisciplinaryComputationalGroupisalsoco-sponsoringthe summerschool.Thiscollaborativeinteractionpromisesawiderbreadthoftopicswithin thecommonfocusareaofinteresttothesecyberinfrastructuresandinterdisciplinary group.Ultimately,thecollaborationshouldthusenrichtheeducationalexperienceofthe nextgenerationcomputationalmaterialsscientiststhatparticipateintheschooloraccess thesubsequentelectronicallydisseminatedcontent. Thecommoninitiativesamongthecyberinfrastructuresdescribedheretocatalog, curate,anddistributecontentfromdevelopers,users,andresearcherswithinthefield insuchawaythateachcontributortothecyberinfrastructurereceivesfullcreditisan importantadvancethat,ifadoptedbythenextgenerationofmaterialmodelers,will leadtoanumberofbenefits.Theseincludeanewavenuetodisseminateandto developcomputationaltools,toclarifytheliteratureforeveryonebutespeciallyto newcomers,andtoultimatelylowerthebarrierforentryintothefieldofcomputational materialssciencebythenon-expert. Theimportanceofmaterialsmodelingcyberinfrastructuresisonlyexpectedto increaseastheuseofmobileelectronicdevi cesbecomemorewidespread,computational methodologiesbecomeacommonapproachinthematerialstructure – propertyrelationship toolbox,andthenextgenerationoftheworkforceusestheseplatformsasanexpectedpart ofthemodernresearchendeavor.Competinginterests Theauthorsdeclarethattheyhavenocompetinginterests. Authors ’ contributions SBSandSRPbothcontributedtosettingupCAMSandwritingthepresentreviewarticle.Bothauthorsreadand approvedthefinalmanuscript.Bothauthorsdidindeedreadandapprovethefinalmanuscript. Acknowledgements TheauthorsgratefullyacknowledgethesupportoftheNationalScienceFoundation(DMR-1246173). Received:27November2013Accepted:10March2014 Published:1April2014 References1.SinnottSB,FortesJAB,BucholzEW,MatsunagaAM(2009)Atomic-scaleFrictionResearchandEducationSynergy. In:NSFEngineeringResearchandInnovationConference.Honolulu,Hawaii 2.JainA,OngP,HautierG,ChenW,RichardsW,DacekS,CholiaS,GunterD,SkinnerD,CederG(2013)The materialsproject:amaterialsgenomeapproachtoacceleratingmaterialsinnovation.AppPhysLettMaterials1:011002 3.CurtaroloS,SetyawanW,WangS,XueJ,YangK,TaylorR,NelsonL,HartG,SanvitoS,Buongiorno-NardelliM, MingoN,LevyO(2012)AFLOWLIB.ORG:Adistributedmaterialspropertiesrepositoryfromhigh-throughputAb Initiocalculations.ComputMaterSci58:227 – 235 4.TadmorEB,ElliottRS,SethnaJP,MillerRE,BeckerCA(2011)KnowledgebaseofInteratomicModels(KIM). Availableviahttps://openkim.org 5.BeckerCA,TavazzaF,TrauttZT,deMacedoRAB(2013)Considerationsforchoosingandusingforcefieldsand interatomicpotentialsinmaterialsscienceandengineering.CurrOpinionSolidStateMaterSci17:277 – 283, Availableviahttp://www.ctcms.nist.gov/potentials/ 6.(2013)CyberinfrastructureforAtomisticMaterialsScience(CAMS).Availableviahttp://cams.mse.ufl.edu 7.(2013)CAVSEngineeringVirtualOrganizationforCyberDesign.Availableviahttps://icme.hpc.msstate.edu/ mediawiki/index.php/Main_Page 8.MadhavanK,ZentnerL,FarnsworthV,ShivarajapuraS,ZentnerM,DennyN,KlimeckG(2013)nanoHUB.org: Cloud-basedservicesfornanoscalemodeling,simulation,andeducation.NanotechnologyReviews2:107 – 117, Availableviahttps://nanoHUB.org 9.(2013)MaterialsHUB.Availableviahttps://materialshub.orgdoi:10.1186/2193-9772-3-7 Citethisarticleas: SinnottandPhillpot: Roleofcyberinfrastructureineducatingthenextgenerationof computationalmaterialsscientists. IntegratingMaterialsandManufacturingInnovation 2014 3 :7.SinnottandPhillpot IntegratingMaterialsandManufacturingInnovation 2014, 3 :7Page5of5 http://www.immijournal.com/content/3/1/7