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JAX-MD

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library 0.2.28 ·python
verified Jun 29, 2026

JAX-MD is a differentiable, hardware-accelerated molecular dynamics library built on JAX. It supports both rigid and flexible molecules, NVE/NVT/NPT ensembles, and integrates with JAX's autograd for energy minimization and force computation. Current version 0.2.28, requires Python >=3.10. Active development with irregular releases.

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