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 358 topics
matgenie Shyue Ping Ong 4/5/16
retrieve XAS through MPRester Mehmet Topsakal 10/20/17
Convex hull algorithm questions Michele Visciarelli 10/17/17
Getting coordinates of nearest neighbors asro...@gmail.com 10/16/17
MPRestError qian...@unlv.edu 10/8/17
Diffusion analyzer Sooran Kim 9/28/17
Plotting phase digram using pymatgen david yang 9/25/17
JSON file production? gaddam vishal 9/18/17
Re: [pymatgen:910] dimensionality Shyue Ping Ong 9/16/17
dimensionality value for layered structures Sooran Kim 9/15/17
Word spelling mistake Hard Bao 9/14/17
Materials Project API: Download VASP files for a given mp-id Janakiraman Balachandran 9/14/17
[reg]create slab along [111] for gd2o3 Md Mahabul Islam 9/13/17
Ask for help about the wulff construction masic...@gmail.com 9/10/17
Compatibility with PWSCF Michele Visciarelli 9/8/17
what is a json file in diffusion analyzer module and how is it generated? gaddam vishal 9/7/17
Trouble with get_chempot_range_stability_phase Austin Sendek 9/5/17
MPNonSCFSet.from_prev_calc gives different atomic sequence in POSCAR Qiang Zhu 8/21/17
ReplaceSiteSpeciesTransformation sp_and_occu overloading missing? dr.pau...@gmail.com 8/16/17
Bandgap using Vasprun class: GaAs example kamal choudhary 8/11/17
Errors with get_displacements() in LammpsRun soksei...@gmail.com 8/11/17
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