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 364 topics
matgenie Shyue Ping Ong 4/5/16
Reducing the slab unit cell to a primitive cell with pymatgen Dominique Itanze 12/12/17
Adding atomic/molecule adsorbet on the surface of crystals Dominique Itanze 12/4/17
retrieve XAS through MPRester Mehmet Topsakal 12/1/17
Crystal Orbital Hamilton Populations marco...@gmail.com 11/29/17
Conventional cell for Al2O3 kamal choudhary 11/4/17
Materials Project API: Download VASP files for a given mp-id Janakiraman Balachandran 11/1/17
a possible bug in Potcar.from_file qian...@unlv.edu 10/30/17
Fwd: Us congress hearing of maan alsaan Money laundry قضية الكونغجرس لغسيل الأموال للمليادير معن الصانع kamal a 10/29/17
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
[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
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