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 1-20 of 146 topics
pymatgen v3.1.5 Shyue Ping Ong 9:37 AM
pymatgen v3.1.4 Shyue Ping Ong 8/2/15
pymatgen v3.1.3 Shyue Ping Ong 8/2/15
pymatgen v3.1.2 Shyue Ping Ong 7/30/15
pymatgen v3.1.1 Shyue Ping Ong 7/20/15
Inversion Symmetry and PointGroupAnalyzer cha...@stanford.edu 7/7/15
A step by step example for executing VASP code employing pymatgen+fireworks+custodian Janakiraman Balachandran 7/3/15
About the limitation of EnumerateStructureTransformation Rui He 7/2/15
FW error on Hopper Saurabh Bajaj 6/30/15
OBAlign issue with MoleculeMatcher Germain Salvato-Vallverdu 6/26/15
pymatgen v3.1.0 Shyue Ping Ong 6/19/15
get_voronoi_nodes requires Zeo++ cython extension Matthias Young 6/7/15
Pymatgen structure_modifier Saurabh Bajaj 5/22/15
MPrester error Saurabh Bajaj 5/20/15
Return neighbor atoms index in get_neighbors_in_shell function (structure module, structure class) Janakiraman Balachandran 4/24/15
MPRester not converting certain tid to mid Anubhav Jain 4/22/15
Question on get_neighbors function in pymatgen.core.structure module Janakiraman Balachandran 4/14/15
Why are f-states not parsed in projected DOS? Anubhav Jain 4/13/15
E_above_hell bonny dongre 4/11/15
question about how to extract the chemical potential of quaternary phase diagram ? Guodong Li 4/8/15
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