pymatgen

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis. Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis. These are some of the main features: Highly flexible classes for the representation of Element, Site, Molecule, Structure objects. Extensive input/output support, including support for VASP (http://cms.mpi.univie.ac.at/vasp/), ABINIT (http://www.abinit.org/), CIF, Gaussian, XYZ, and many other file formats. Powerful analysis tools, including generation of phase diagrams, Pourbaix diagrams, diffusion analyses, reactions, etc. Electronic structure analyses, such as density of states and band structure. Integration with the Materials Project REST API, Crystallography Open Database.


References in zbMATH (referenced in 14 articles )

Showing results 1 to 14 of 14.
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  1. Alex M. Ganose; Amy Searle; Anubhav Jain; Sinéad M. Griffin: IFermi: A python library for Fermi surface generation and analysis (2021) not zbMATH
  2. Katarina Brlec; Daniel W. Davies; David O. Scanlon: Surfaxe: Systematic surface calculations (2021) not zbMATH
  3. Morten Gjerding, Thorbjørn Skovhus, Asbjørn Rasmussen, Fabian Bertoldo, Ask Hjorth Larsen, Jens Jørgen Mortensen, Kristian Sommer Thygesen: Atomic Simulation Recipes - a Python framework and library for automated workflows (2021) arXiv
  4. He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni, Giulia Galli: PyCDFT: A Python package for constrained density functional theory (2020) arXiv
  5. J. Magnus Rahm; Paul Erhart: WulffPack: A Python package for Wulff constructions (2020) not zbMATH
  6. Matthew L. Evans; Andrew J. Morris: matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations (2020) not zbMATH
  7. Muammar El Khatib, Wibe A de Jong: ML4Chem: A Machine Learning Package for Chemistry and Materials Science (2020) arXiv
  8. Nguyen Dinh Duc; Pham Tien Lam; Tran Quoc Quan; Pham Minh Quang; Nguyen Van Quyen: Nonlinear post-buckling and vibration of 2D penta-graphene composite plates (2020)
  9. Stansbury, C.; Lanzara, A.: PyARPES: An analysis framework for multimodal angle-resolved photoemission spectroscopies (2020) not zbMATH
  10. Scott Fredericks, Dean Sayre, Qiang Zhu: PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis (2019) arXiv
  11. Alex M Ganose; Adam J Jackson; David O Scanlon: sumo: Command-line tools for plotting and analysis of periodic ab initio calculations (2018) not zbMATH
  12. Ryan Chard, Zhuozhao Li, Kyle Chard, Logan Ward, Yadu Babuji, Anna Woodard, Steve Tuecke, Ben Blaiszik, Michael J. Franklin, Ian Foster: DLHub: Model and Data Serving for Science (2018) arXiv
  13. Kristensen, Jesper; Bilionis, Ilias; Zabaras, Nicholas: Adaptive simulation selection for the discovery of the ground state line of binary alloys with a limited computational budget (2017)
  14. Kiran Mathew, Arunima K. Singh, Joshua J. Gabriel, Kamal Choudhary, Susan B. Sinnott, Albert V. Davydov, Francesca Tavazza, Richard G. Hennig: MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial Systems (2016) arXiv