GCMC

Grand Canonical Monte Carlo (GCMC) Simulations

Flow chart and the type of Monte Carlo moves

Usage

GCMC is performed by executing run_CGMC_single.py for a smaller cluster (size smaller than 6)

Or by executing run_CGMC_single_GA.py for a larger cluster

Simulation parameters

• pdx, initial structure in one-hot encoding
• index, isomer index (0 being the lowest energy for the bare clusters)
• T, temperature
• PCO, CO partial pressure
• rseed, random seed for the simulation trajectory
• nsteps, the number of Monte Carlo moves

Output files describing a GCMC trajectory

• results/pdx/i(index)/run_pdx_(index)_(T)k_(PCO)bar_(rseed)/GCMC_trajectory, the record for each GCMC trajectory
• Include Pdn configuration, CO configuration, free energy (mu) and the number of CO (nCO)

Descriptor data

• equilibrium_config/pd_all_config_all_conditions.csv descriptor values for all equilibrated structures (n = 1-21)
• equilibrium_config_large/pd_large_config_300K.csv descriptor values for all equilibrated structures (n = 25, 30, 38, 55)