Shyue Ping Ong edited this page Aug 25, 2013 · 36 revisions
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The main purpose of this wiki is to provide a means for users to share Github gists or ipython notebooks utilizing pymatgen. For documentation, usage and change log, please read the official documentation (http://pymatgen.org).

Usage examples

Below are some Github gists and ipython notebooks that demonstrate the functionality of pymatgen. You are highly encouraged to add your own gists as well. Please add gists in the format:

[Brief explanation of what the code does] (link to public Github gist or nbviewer page).

Basic functionality

Materials API

  • Calculating phase diagrams and stability: gist
  • Finding a structure in the Materials Project: gist
  • Getting calculated and experimental reaction energies: gist