pymatgen

Pymatgen (python materials genomics) is a robust, open-source Python library for materials analysis. It currently powers the Materials ProjectThese are some of the main features:
  1. Highly flexible classes for the representation of Element, Site, Molecule, Structure objects.
  2. 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.
  3. Comprehensive tool to generate and view compositional and grand canonical phase diagrams.
  4. Electronic structure analyses (DOS and Bandstructure).
  5. 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. 


Showing 1-21 of 325 topics
matgenie Shyue Ping Ong 4/5/16
time_step and step_skip in pymatgen.analysis.diffusion_analyzer soksei...@gmail.com 4/22/17
Fwd: Let's make a bet... Shyue Ping Ong 4/22/17
Structure make supercell Yizhou Zhu 4/21/17
how to build hcp0001 surface slab for oxides ? Abhirup 4/15/17
Diffusion analyzer HAIJIN LU 4/13/17
custodian error Guodong Yu 4/13/17
Malformed vasprun.xml Jun Zhou 4/4/17
Structure.from_file doesn't parse CIF files correctly dr.pau...@gmail.com 4/3/17
Newbie question: ion energies ? Julien Cubizolles 3/30/17
Bug report: retrieving POSCAR for mp-723059 from pymatgen.io.vaspio_set ase...@stanford.edu 3/16/17
Error Huta R Banjade 3/16/17
bug in BSVasprun parsing of structures dr.pau...@gmail.com 3/15/17
Bug in Procar dr.pau...@gmail.com 3/15/17
cartesian axis alignment & rotations Duncan Johnstone 3/9/17
uniaxial strain in a monoclinic structure Janakiraman Balachandran 3/6/17
Error occurs while plotting the phase diagram vishnu sudarsanan 2/15/17
Site projected band structure method dr.pau...@gmail.com 2/14/17
Stable entries in grand canonical phase diagram soksei...@gmail.com 2/7/17
fixing-atomic-position-pymatgen hanieh....@gmail.com 2/6/17
Wrong CIF Yizhou Zhu 1/25/17
More topics »