Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

► Python Materials Genomics (pymatgen) is a robust, open-source library for materials analysis. ► Well-tested set of structure and thermodynamic analyses relevant to many applications. ► Open platform for researchers to collaboratively develop sophisticated analyses of materials. ► Convenient tools...

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Bibliographic Details
Published in	Computational materials science Vol. 68; pp. 314 - 319
Main Authors	Ong, Shyue Ping, Richards, William Davidson, Jain, Anubhav, Hautier, Geoffroy, Kocher, Michael, Cholia, Shreyas, Gunter, Dan, Chevrier, Vincent L., Persson, Kristin A., Ceder, Gerbrand
Format	Journal Article
Language	English
Published	Amsterdam Elsevier B.V 01.02.2013 Elsevier
Subjects	Cross-disciplinary physics: materials science; rheology Design Exact sciences and technology High-throughput Materials Materials science Phase diagrams and microstructures developed by solidification and solid-solid phase transformations Physics Project Thermodynamics Design High-throughput Project Thermodynamics Materials Phase diagrams Computerized simulation Calculation methods Materials properties Density functional method Chemical potential Thermodynamic analysis Phase stability
Online Access	Get full text
ISSN	0927-0256 1879-0801
DOI	10.1016/j.commatsci.2012.10.028

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Abstract	► Python Materials Genomics (pymatgen) is a robust, open-source library for materials analysis. ► Well-tested set of structure and thermodynamic analyses relevant to many applications. ► Open platform for researchers to collaboratively develop sophisticated analyses of materials. ► Convenient tools to obtain useful materials data via the Materials Project’s RESTful API. ► Evaluated phase and electrochemical stability of recently synthesized material Li4SnS4. We 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, Li4SnS4, can be analyzed using a minimum of computing resources. We find that Li4SnS4 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.
AbstractList	► Python Materials Genomics (pymatgen) is a robust, open-source library for materials analysis. ► Well-tested set of structure and thermodynamic analyses relevant to many applications. ► Open platform for researchers to collaboratively develop sophisticated analyses of materials. ► Convenient tools to obtain useful materials data via the Materials Project’s RESTful API. ► Evaluated phase and electrochemical stability of recently synthesized material Li4SnS4. We 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, Li4SnS4, can be analyzed using a minimum of computing resources. We find that Li4SnS4 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.
Author	Cholia, Shreyas Chevrier, Vincent L. Ceder, Gerbrand Ong, Shyue Ping Persson, Kristin A. Hautier, Geoffroy Gunter, Dan Kocher, Michael Richards, William Davidson Jain, Anubhav
Author_xml	– sequence: 1 givenname: Shyue Ping surname: Ong fullname: Ong, Shyue Ping email: shyue@mit.edu organization: Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA – sequence: 2 givenname: William Davidson surname: Richards fullname: Richards, William Davidson email: wrichard@mit.edu organization: Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA – sequence: 3 givenname: Anubhav surname: Jain fullname: Jain, Anubhav email: ajain@lbl.gov organization: Lawrence Berkeley National Lab, 1 Cyclotron Rd., Berkeley, CA 94720, USA – sequence: 4 givenname: Geoffroy surname: Hautier fullname: Hautier, Geoffroy email: geoffroy.hautier@uclouvain.be organization: Université catholique de Louvain, Place de l’Université 1, 1348, Louvain-La-Neuve, Belgium – sequence: 5 givenname: Michael surname: Kocher fullname: Kocher, Michael email: mpkocher@lbl.gov organization: Lawrence Berkeley National Lab, 1 Cyclotron Rd., Berkeley, CA 94720, USA – sequence: 6 givenname: Shreyas surname: Cholia fullname: Cholia, Shreyas email: scholia@lbl.gov organization: Lawrence Berkeley National Lab, 1 Cyclotron Rd., Berkeley, CA 94720, USA – sequence: 7 givenname: Dan surname: Gunter fullname: Gunter, Dan email: dkgunter@lbl.gov organization: Lawrence Berkeley National Lab, 1 Cyclotron Rd., Berkeley, CA 94720, USA – sequence: 8 givenname: Vincent L. surname: Chevrier fullname: Chevrier, Vincent L. email: vincentchevrier@gmail.com organization: 3M, Electronics Markets Materials Division, St. Paul, MN 55144, USA – sequence: 9 givenname: Kristin A. surname: Persson fullname: Persson, Kristin A. email: kapersson@lbl.gov organization: Lawrence Berkeley National Lab, 1 Cyclotron Rd., Berkeley, CA 94720, USA – sequence: 10 givenname: Gerbrand surname: Ceder fullname: Ceder, Gerbrand email: gceder@mit.edu organization: Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA
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Snippet	► Python Materials Genomics (pymatgen) is a robust, open-source library for materials analysis. ► Well-tested set of structure and thermodynamic analyses...
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SubjectTerms	Cross-disciplinary physics: materials science; rheology Design Exact sciences and technology High-throughput Materials Materials science Phase diagrams and microstructures developed by solidification and solid-solid phase transformations Physics Project Thermodynamics
Title	Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
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