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Exploring Simmate's Modules

Now that we know Simmate is just a bunch of classes organized into folders, let's explore a bit.

We'll start with the toolkit module (here, but try finding it yourself without the link). When you open it up, you'll see an overview/guide. You can also access this module using from simmate import toolkit and getting help directly in spyder.

from simmate import toolkit

toolkit  # use ctrl+I before hitting enter

A good folder to look through is the simmate.toolkit.creators module, which provides many ways to create lattices, sites, and structures (e.g. randomly, random symmetry, etc.) and also incorporates third-party codes.

Take some time to look through the features and functions. Always feel free to ask if a feature exists, and if not, request one too. Post those questions in our discussions page.


because simmate is still at the early stages, some folders will be more complete than others. Keep this in mind while exploring. If you aren't seeing a guide or documentation, we probably haven't finished that module yet.