Tutorials - SUNCAT-Center/catmap GitHub Wiki

This page presents a collection of tutorials. It is suggested that first-time users follow the numbered tutorials sequentially since they are aimed at teaching basic usage of the software. Tutorials 1-3 focus on constructing a "scaled" model as a function of descriptor space, and are the core tutorials. The other tutorials explore some additional features and do not need to be followed sequentially. These will also be updated as new features are added.

If you find any errors in the tutorials please contact the developers.

• [1 - Generating an Input File](1 Generating an Input File)
• [2 - Creating a Micro-Kinetic Model](2 Creating a Microkinetic Model)
• [3 - Refining a Micro-Kinetic Model](3 Refining a Microkinetic Model)

Additional Features

• [Using Thermodynamic Descriptors](Using Thermodynamic Descriptors)
• [Including Adsorbate-Adsorbate Interactions](Including adsorbate adsorbate interactions)
• [Accessing and reformatting output](Accessing and reformatting output)

After finishing the above tutorials users should be prepared to browse the "Examples" for more examples of how to use the code and generate more specialized micro-kinetic models. If you find this software useful and have a working example you are encouraged to add it to the "Examples" collection by contacting the developers at [email protected].

• Example - Methane synthesis (coming soon)
• Example - Methanol synthesis vs. T and P (coming soon)