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 342 topics
matgenie Shyue Ping Ong 4/5/16
Bandgap using Vasprun class: GaAs example kamal choudhary 8/11/17
Errors with get_displacements() in LammpsRun soksei...@gmail.com 8/11/17
how to Determine the number of layers generated by SlabGenerator slab? Dominique Itanze 8/6/17
Is there a method or class that generate a surface-orineted unit cell!? PLZ help Dominique Itanze 8/6/17
Enumerated MagOrderingTransformation Kayahan Saritas 8/3/17
Trouble running EnumerateStructureTransformation().apply_transformation() method Zhigang Mei 8/2/17
How to build phase diagram with compounds? Ruizhou HU 7/25/17
Can I compute/plot/obtain fermi serface contour with pymatgen? Hongyi Zhao 7/25/17
Trouble with get_chempot_range_stability_phase Austin Sendek 7/24/17
custodian: Check for previous runs before start majaoli...@gmail.com 7/17/17
Question about pymatgen.io.vasp.sets module pum...@g.harvard.edu 6/26/17
Stable N phase? kamal choudhary 6/23/17
plotter.get_projected_plots_dots_patom_pmorb doesn't accept a single orbital argument dr.pau...@gmail.com 6/14/17
More plotting bugs in plotter.get_projected_plots_dots_patom_pmorb dr.pau...@gmail.com 6/13/17
Bug in plotter.py in pymatgen.electronic_structure.plotter dr.pau...@gmail.com 6/13/17
How to carry out an ordering of a large disordered structure? Sheng 5/17/17
Calculating elastic constants with symmetry Isaac Curtis 5/4/17
time_step and step_skip in pymatgen.analysis.diffusion_analyzer soksei...@gmail.com 4/22/17
Fwd: Let's make a bet... Shyue Ping Ong 4/22/17
Structure make supercell Yizhou Zhu 4/21/17
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