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deepmd-kit
Python

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

by deepmodeling · GitHub
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aseccomputational-chemistryLGPL-3.0Python
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In plain words

Create deep learning models for simulating molecular interactions and dynamics.

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1.99k1.98k
2026-07-202026-08-31
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📄 About

A deep learning package for many-body potential energy representation and molecular dynamics

deepmd-kit has 2k stars on GitHub. It has been forked 633 times. deepmd-kit is written mainly in Python. It has been in active development since 2017. deepmd-kit is available under the LGPL-3.0 license. Its main topics are ase, c, computational-chemistry, cpp.

Frequently asked questions

What is deepmd-kit?

A deep learning package for many-body potential energy representation and molecular dynamics

Is deepmd-kit open source?

deepmd-kit is an open-source project. It is released under the LGPL-3.0 license.

Is deepmd-kit free?

Yes. deepmd-kit is free and open source — you can use, modify and self-host it. Its LGPL-3.0 license is copyleft: if you distribute a modified version, it must remain under the same license.

What license does deepmd-kit use?

deepmd-kit is available under the LGPL-3.0 license.

What language is deepmd-kit written in?

deepmd-kit is written mainly in Python.

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