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awesome-python-chemistry
atomistic-simulations

awesome-python-chemistry

A curated list of Python packages related to chemistry

by lmmentel · GitHub
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atomistic-simulationschemistrycomputational-chemistry
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Explore a collection of Python tools and libraries focused on chemistry and related simulations.

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1 4171 416
2026-07-202026-08-31
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📄 About

A curated list of Python packages related to chemistry

awesome-python-chemistry has 1.4k stars on GitHub. It has been forked 231 times. It has been in active development since 2017. Its main topics are atomistic-simulations, chemistry, computational-chemistry, molecular-dynamics.

Frequently asked questions

What is awesome-python-chemistry?

A curated list of Python packages related to chemistry

Is awesome-python-chemistry open source?

awesome-python-chemistry is an open-source project.

Is awesome-python-chemistry free?

Yes. awesome-python-chemistry is free and open source — you can use, modify and self-host it.

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