deepmodeling/deepmd-kit

deepmd-kit

✅ Recently maintained

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

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Python · LGPL-3.0 · Last push 2026-11-02

Official repository & installation ↗
deep-learningmolecular-dynamicsdeepmdlammpspotential-energypythontensorflowcppcudarocm

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Get the project

git clone https://github.com/deepmodeling/deepmd-kit.git

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