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 401 topics
matgenie Shyue Ping Ong 4/5/16
pymatgen v2018.5.22 Shyue Ping Ong 5/22/18
change in structural information with cifparser shar...@gmail.com 5/20/18
Generating a slab from HCP crystal shar...@gmail.com 5/18/18
ImportError: .../coord_cython.cpython-35m-x86_64-linux-gnu.so: undefined symbol: _intel_fast_memcpy David Guzman 5/17/18
How to use polarization.py script Abdul Jalil 5/15/18
A question about plotting bandstructure and dos 王豪 5/11/18
Converting Supercell to a mol file Anuradha A. 5/11/18
Coordinate systems for structure and elastic tensor in Substrate_analyzer module Huazhi Fang 5/9/18
problem with POTCAR setup SzA 5/3/18
Conda: missing dependencies for pymatgen >2018.2.13 on Windows Michael Swift 4/25/18
the unit of molar volume jlee 4/24/18
how to save crystal structures in files after order_disordered_structure_transformation jap...@gmail.com 4/16/18
data difference between pymatgen and Materials Project ttz...@gmail.com 4/14/18
Error caused when the symmetrized structure is convertd to POSCAR file yu kumagai 4/6/18
All information related to Li3P Sandip Barui 3/24/18
Generating csv file Jherfson Castro 3/22/18
pymatgen boltztrap.py alberto 3/21/18
Crystal Orbital Hamilton Populations marco...@gmail.com 3/15/18
Connectivity matrix asro...@gmail.com 3/7/18
Question about how to instantiate class Slab of pymatgen.core.surface Tong Yang 3/4/18
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