Pymatgen (python materials genomics) is a robust, open-source Python library for materials analysis. It currently powers the Materials Project. These are some of the main features:
- Highly flexible classes for the representation of Element, Site, Molecule, Structure objects.
- Extensive io capabilities to manipulate many VASP (http://cms.mpi.univie.ac.at/vasp/) and ABINIT (http://www.abinit.org/) input and output files and the crystallographic information file format. This includes generating Structure objects from vasp input and output. There is also support for Gaussian input files and XYZ file for molecules.
- Comprehensive tool to generate and view compositional and grand canonical phase diagrams.
- Electronic structure analyses (DOS and Bandstructure).
- Integration with the Materials Project REST API.
The purpose of this group is to inform users and developers of new features, as well as provide a forum to discuss usage, bugs, and features.
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