JAX, M.D.
A differentiable, hardware-accelerated molecular dynamics simulation framework built on JAX for computational physics and materials science.
What is JAX, M.D.?
JAX MD is a research library for molecular dynamics simulations that leverages JAX to provide automatic hardware acceleration and end-to-end differentiability. It enables concise simulations of materials to study complex large-scale phenomena, offering benefits over traditional specialized packages by eliminating code duplication and simplifying gradient computations.
Researchers and computational scientists in condensed matter physics, materials science, and computational chemistry who need to run differentiable molecular dynamics simulations on CPUs, GPUs, or TPUs.
Developers choose JAX MD over traditional molecular dynamics packages because it provides automatic hardware acceleration via JAX's XLA compilation and end-to-end differentiability, enabling gradient-based experiments and eliminating code duplication for multi-hardware support.
Overview
Differentiable, Hardware Accelerated, Molecular Dynamics
Use Cases
Best For
- Running molecular dynamics simulations with automatic hardware acceleration on CPU, GPU, or TPU.
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