Notebooks

The repository ships Jupyter notebooks under notebooks/. Four of them are saved with every cell executed, so they read as worked case studies without running anything. The fifth needs a GPU and ships without output.

Executed, CPU only (they run again in a few minutes):

• gcmc_basics_lj.ipynb: GCMC fundamentals on a Lennard-Jones system: the ideal gas against its analytic result, then an interacting fluid against LAMMPS.

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

Executed on a GPU with MACE:

• 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.

Not executed (needs mace-torch and a CUDA GPU):

• grand_canonical_simulation_ag.ipynb: oxygen on a 140-atom Ag nanoparticle with MACE-MPA-0, one setup step per cell. From a clean slab to an oxidation phase diagram covers the same workflow on a slab.