Skip to content

User-contributed Example Scripts

This section stores example python scripts of how Simmate can be used.


These examples are NOT fully encompassing of the many features Simmate has, but they do serve has helpful guides for beginners.

Be sure to first search for help/guides inside the the "Full Guides" and "Apps" sections before reading the examples here.

Script Name Description
Example-001 Performs relaxation, static-energy, and bandstruct/DOS calculations on a filtered set of structures from the Materials Project.
Example-002 Configures and runs a custom NEB workflow that borrows features of path finding, endpoint relaxations, and more.