Examples

We have provided some examples of the basic functionality of pymatgen as ipython notebooks. You may view them below, or navigate to the ipython notebook viewer link pointing to the examples folder.

Basic functionality

• Basic functionality
• Working with units
• Working with molecules
• Drawing electronic structure of Fe
• Using Compatibility’s explain method
• Getting structures from online sources

Working with Materials API

• Calculating reaction energies with the Materials API
• Plotting Phase Diagrams with the Materials API
• Plotting Pourbaix Diagrams with the Materials API

Materials and Calculations Analysis

• Calculating XRD patterns
• Ordering disorderd structures
• Analyzing and plotting bandstructures
• Analyzing chemical environments