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Are There Any Specific Python Libraries Tailored for Catalysis?

While there are no libraries exclusively tailored for catalysis, several Python libraries are highly relevant. For instance, ASE (Atomic Simulation Environment) is widely used for setting up, manipulating, and analyzing atomistic simulations. Additionally, RDKit is a valuable library for cheminformatics that can be used to study catalytic reactions involving organic molecules.

Frequently asked queries:

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