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 238 topics
matgenie Shyue Ping Ong 4/5/16
anaconda package Donny Winston 6/22/16
EnumerateStructureTrasnformation and OrderDisorderedStructure Joshua Schiller 6/21/16
pymatgen v3.7.1 Shyue Ping Ong 6/20/16
pymatgen v3.7.0 Shyue Ping Ong 6/19/16
get_voronoi_nodes requires Zeo++ cython extension Matthias Young 6/14/16
Band Folding Muhammad Ali 6/12/16
Effective masses of electrons and holes in 2D materials with Dirac cone Muhammad Ali 6/12/16
VASP DOS from noncollinear calculation Дмитрий Коротин 5/25/16
VASP inputs for unit cell relaxation Austin Sendek 5/18/16
pymatgen v3.6.0 Shyue Ping Ong 5/15/16
pymatgen v3.5.3 Shyue Ping Ong 5/12/16
Re: [pymatgen:568] space group number zero Shyue Ping Ong 5/8/16
Re: [pymatgen:567] any function can get all equivalent k-vector in BZ Shyue Ping Ong 5/6/16
pymatgen v3.5.2 Shyue Ping Ong 4/30/16
pymatgen v3.5.1 Shyue Ping Ong 4/30/16
enum.x not recognized Matthias Young 4/28/16
pymatgen v3.5.0 Shyue Ping Ong 4/20/16
parse floats and units from Element attributes Saurabh Bajaj 4/14/16
SpacegroupAnalyzer(st).get_symmetry_operations(cartesian=True) of a primitive or conventional cell Terence Lew 4/12/16
Including NIST electron configs of positive ions jwyoon 4/5/16
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