Simmate is a full-stack framework and ecosystem for chemistry research. It standardizes how researchers interact with dozens of popular tools and databases by providing a robust ORM, workflow library, and a web UI out of the box. For both molecular and crystalline systems, Simmate also provides a comprehensive toolbox to build your own custom chemistry applications.
A preview of features is available on our documentation homepage.
You can install Simmate using either uv or conda:
uv pip install simmateconda install -c conda-forge simmatePost your questions and feedback in our discussion section.