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Differentiable, Hardware Accelerated, Molecular Dynamics
Project descriptionAccelerated, Differentiable, Molecular Dynamics
Quickstart| Reference docs
Molecular dynamics is a workhorse of modern computational condensed matterphysics. It is frequently used to simulate materials to observe how small scaleinteractions can give rise to complex large-scale phenomenology. Most moleculardynamics packages (e.g. HOOMD Blue or LAMMPS) are complicated, specializedpieces of code that are many thousands of lines long. They typically involvesignificant code duplication to allow for running simulations on CPU and GPU.Additionally, large amounts of code is often devoted to taking derivativesof quantities to compute functions of interest (e.g. gradients of energiesto compute forces).
However, recent work in machine learning has led to significant softwaredevelopments that might make it possible to write more concisemolecular dynamics simulations that offer a range of benefits. Here we targetJAX, which allows us to write python code that gets compiled to XLA and allowsus to run on CPU, GPU, or TPU. Moreover, JAX allows us to take derivatives ofpython code. Thus, not only is this molecular dynamics simulation automaticallyhardware accelerated, it is also end-to-end differentiable. This shouldallow for some interesting experiments that we're excited to explore.
JAX, MD is a research project that is currently under development. Expectsharp edges and possibly some API breaking changes as we continue to supporta broader set of simulations. JAX MD is a functional and data driven library. Data is stored in arrays or tuples of arrays and functions transform data from one state to another.
Getting Started
To get started playing around with JAX MD check out the following colab notebooks on Google Cloud without needing to install anything. For a very simple introduction, I would recommend the Minimization example. For an example of a bunch of the features of JAX MD, check out the JAX MD cookbook.
You can install JAX MD locally with pip,
If you want to build the latest version then you can grab the most recent version from head,
We now summarize the main components of the library.
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