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mlx-atomistic

Overview

mlx-atomistic is an experimental Apple Silicon-native atomistic simulation runtime built on MLX and Metal. It targets Python 3.13 through uv and uses MLX for local GPU execution on Apple Silicon.

What it is

Section titled “What it is”

mlx_atomistic is the primary trajectory generator and product runtime in this repo. OpenMM, LAMMPS, and the source trees under vendors/ are reference or validation surfaces; they do not replace the MLX runtime path.

Two scales, one runtime

Section titled “Two scales, one runtime”
  • Density Functional Theory — a legacy Γ-point teaching/reference path, plus a separate periodic PBE-GTH path with Monkhorst-Pack SCF, block-Davidson solves, frozen-density bands, and periodic forces. Verified claims stay limited to the published silicon, carbon, and MgO workloads.
  • Molecular Mechanics — Lennard-Jones, Coulomb, harmonic bonds/angles, periodic + Ryckaert–Bellemans torsions, bounded PME, NVE and Langevin NVT.

First milestones

Section titled “First milestones”

Lightweight DFT building blocks, validation notebooks, and visualization utilities rather than a heavy production DFT engine. Small, validated examples before broader chemistry coverage.

Try the PyPI Alpha

Section titled “Try the PyPI Alpha”
Terminal window
uv run --no-project --python 3.13 --with mlx-atomistic \
  python -c "import mlx_atomistic as ma; print(ma.__version__)"

Extras are opt-in for checkout workflows: prep for topology/prep imports, viz for visualization, and notebook for Jupyter.

Checkout Setup

Section titled “Checkout Setup”
Terminal window
uv venv --python 3.13
uv sync --extra notebook --extra prep --extra viz
uv run python -m ipykernel install --user --name mlx-atomistic --display-name "mlx-atomistic"
uv run jupyter lab

If uv cannot use the home cache in a sandboxed run, use a writable cache:

Terminal window
UV_CACHE_DIR=/tmp/mlx-atomistic-uv-cache uv sync --extra notebook --extra prep --extra viz

Where to go next

Section titled “Where to go next”