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 250 topics
matgenie Shyue Ping Ong 4/5/16
Get all the information of last ionic step from vasprun.xml Janakiraman Balachandran 8/23/16
anaconda package Donny Winston 8/8/16
pymatgen v4.2.1 Shyue Ping Ong 8/5/16
Iterating crystal configurations in XDATCAR Janakiraman Balachandran 7/29/16
Question Regarding pymatgen API Shreyas Muralidharan 7/27/16
pymatgen v4.2.0 Shyue Ping Ong 7/21/16
Interlayer H2O in Ni(OH)2 Imad Ahmed 7/19/16
pymatgen v4.1.0 Shyue Ping Ong 7/14/16
Materials Project API: Download VASP files for a given mp-id Janakiraman Balachandran 7/13/16
pymatgen v4.0.2 Shyue Ping Ong 7/9/16
pymatgen v4.0.1 Shyue Ping Ong 7/9/16
Python Rest API: Convert MP structure to structure object Janakiraman Balachandran 7/8/16
pymatgen v4.0.0 Shyue Ping Ong 7/1/16
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
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