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deepmd-kit

by deepmodeling · GitHub

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

# ase# c# computational-chemistry# cpp

⭐ Stars

🍴 Forks

633

📜 License

LGPL-3.0

Copyleft license

📅 Created

2017

🔄 Last commit

3 days ago

🏷️ Category

ase

💻 Language

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📈 Star history

2026-07-202026-07-21

📄 About

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

❓ Frequently asked questions

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

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

Yes. deepmd-kit is free and open source — you can use, modify and self-host it.

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