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dc.contributor.authorOng, Shyue Ping
dc.contributor.authorRichards, William Davidson
dc.contributor.authorJain, Anubhav
dc.contributor.authorHautier, Geoffroy
dc.contributor.authorKocher, Michael
dc.contributor.authorCholia, Shreyas
dc.contributor.authorGunter, Dan
dc.contributor.authorChevrier, Vincent L.
dc.contributor.authorPersson, Kristin A.
dc.contributor.authorCeder, Gerbrand
dc.date.accessioned2016-03-30T16:55:07Z
dc.date.available2016-03-30T16:55:07Z
dc.date.issued2012-12
dc.date.submitted2012-07
dc.identifier.issn09270256
dc.identifier.urihttp://hdl.handle.net/1721.1/101936
dc.description.abstractWe present the Python Materials Genomics (pymatgen) library, a robust, open-source Python library for materials analysis. A key enabler in high-throughput computational materials science efforts is a robust set of software tools to perform initial setup for the calculations (e.g., generation of structures and necessary input files) and post-calculation analysis to derive useful material properties from raw calculated data. The pymatgen library aims to meet these needs by (1) defining core Python objects for materials data representation, (2) providing a well-tested set of structure and thermodynamic analyses relevant to many applications, and (3) establishing an open platform for researchers to collaboratively develop sophisticated analyses of materials data obtained both from first principles calculations and experiments. The pymatgen library also provides convenient tools to obtain useful materials data via the Materials Project’s REpresentational State Transfer (REST) Application Programming Interface (API). As an example, using pymatgen’s interface to the Materials Project’s RESTful API and phasediagram package, we demonstrate how the phase and electrochemical stability of a recently synthesized material, Li[subscript 4]SnS[subscript 4], can be analyzed using a minimum of computing resources. We find that Li[subscript 4]SnS[subscript 4] is a stable phase in the Li–Sn–S phase diagram (consistent with the fact that it can be synthesized), but the narrow range of lithium chemical potentials for which it is predicted to be stable would suggest that it is not intrinsically stable against typical electrodes used in lithium-ion batteries.en_US
dc.description.sponsorshipUnited States. Dept. of Energy. Office of Basic Energy Sciences (Grant DE-FG02-96ER45571)en_US
dc.language.isoen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.commatsci.2012.10.028en_US
dc.rightsCreative Commons Attribution-NonCommercial-NoDerivs Licenseen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en_US
dc.sourceProf. Cederen_US
dc.titlePython Materials Genomics (pymatgen): A robust, open-source python library for materials analysisen_US
dc.typeArticleen_US
dc.identifier.citationOng, Shyue Ping, William Davidson Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L. Chevrier, Kristin A. Persson, and Gerbrand Ceder. “Python Materials Genomics (pymatgen): A Robust, Open-Source Python Library for Materials Analysis.” Computational Materials Science 68 (February 2013): 314–319.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.approverCeder, Gerbranden_US
dc.contributor.mitauthorOng, Shyue Pingen_US
dc.contributor.mitauthorRichards, William Davidsonen_US
dc.contributor.mitauthorCeder, Gerbranden_US
dc.relation.journalComputational Materials Scienceen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsOng, Shyue Ping; Richards, William Davidson; Jain, Anubhav; Hautier, Geoffroy; Kocher, Michael; Cholia, Shreyas; Gunter, Dan; Chevrier, Vincent L.; Persson, Kristin A.; Ceder, Gerbranden_US
dc.identifier.orcidhttps://orcid.org/0000-0002-8126-5048
mit.licensePUBLISHER_CCen_US


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