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

• 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
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2012.10.028

► 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.