This page tracks the executable tutorial repository for a planned series on molecular-dynamics practice with kUPS.

The material is aimed at machine-learning researchers who already know machine-learned interatomic potentials, force fields, and the equations of MD, but want a practical understanding of initialization, integrators, ensemble control, uncertainty, free-energy estimation, enhanced sampling, and MLIP failure modes.

Current repository

• Repository: sungsoo-ahn/kups-md-tutorials
• Status: early scaffold
• Python: 3.13
• Primary simulation library: kUPS 1.0.3
• Current plan: twelve executable posts, from initialization through enhanced sampling and an MLIP aluminum capstone

Local reproduction

git clone https://github.com/sungsoo-ahn/kups-md-tutorials
cd kups-md-tutorials
uv sync
uv run pytest

The repository is the source of truth for simulations, notebooks, tests, configuration, compact numerical summaries, and figure-generation code. Final articles and publication-ready assets will live on this website.