Notebooks

The repository ships executed Jupyter notebooks under notebooks/. Every cell output is included, so they read as worked case studies without running anything.

• gcmc_basics_lj.ipynb: GCMC fundamentals on a Lennard-Jones system, no MLIP or GPU required.

• grand_canonical_simulation_ag.ipynb: oxygen on silver with MACE, the notebook form of From a clean slab to an oxidation phase diagram.

• molecular_gcmc.ipynb: whole-molecule insertion, deletion, and displacement step by step (see Simulating molecular adsorbates).

• phase_diagram.ipynb: building a phase diagram from swept trajectories (see Building phase diagrams from GCMC output).

• co_on_cupd_replica_exchange.ipynb: CO on a CuPd nanoparticle with batched replica exchange, ending in the molecular phase diagram.