Simmate is a full-stack framework for chemistry research.
Project description
About
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.
Installation
You can install Simmate using either uv or conda:
uv pip install simmate
conda install -c conda-forge simmate
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Post your questions and feedback in our discussion section.
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