Introduction

This notebook demonstrates pymatgen's functionality in terms of creating and editing molecules, as well as its integration with OpenBabel. For the latter, please note that you will need to have openbabel with python bindings installed. Please refer to pymatgen's documentation for installation details.

Written using:

Molecules

Openbabel interface

This section demonstrates pymatgen's integration with openbabel.

Input/Output

Pymatgen has built-in support for the XYZ and Gaussian, NWchem file formats. It also has support for most other file formats if you have openbabel with Python bindings installed.

For more fine-grained control over output, you can use the underlying IO classes Gaussian and Nwchem, two commonly used computational chemistry programs.

This concludes the demo on pymatgen's basic capabilities for molecules.