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mlx-atomistic

Overview

mlx-atomistic is an 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 — spin-unpolarized Γ-point plane-wave Kohn–Sham SCF, LDA + PBE GGA (autodiff-derived potential), pseudopotentials (GTH / UPF), forces, stress, and geometry optimization.
  • 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.

Setup

Section titled “Setup”
Terminal window
uv venv --python 3.13
uv sync --extra notebook --extra prep --extra viz --group dev
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 --group dev

Where to go next

Section titled “Where to go next”