Full Guides¶

These guides provide a deep dive into how Simmate works. While the Getting Started tutorials cover the basics, these pages are for users who want to build custom tools, manage large calculations, or develop new software.

The Simmate Stack¶

Simmate is built in layers, starting with a scientific toolkit and building up to automated workflows and web interfaces. These guides follow that structure from the top (user interfaces) to the bottom (core code):

Apps: Extensions that add support for new programs (like VASP) or custom features.
Website: The user interface for viewing data and monitoring your work.
Workflows: The engine that automates multi-step calculations and fixes common errors.
Compute: The system for running jobs on your local machine, clusters, or the cloud.
Database: How scientific data is stored, organized, and searched.
Toolkit: The core Python objects for molecules and crystal structures.

Contributing¶

We welcome community contributions! If you want to help add features or fix bugs, see our Contributing Guide to get started.