Example Scripts from Users

This section contains example Python scripts demonstrating the use of Simmate.

Warning

These examples do NOT cover all the features of Simmate, but they can be useful for beginners.

Before referring to these examples, make sure to check the "Full Guides" and "Apps" sections.

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