Data for "Machine learning-accelerated evolutionary Monte Carlo for rapid phase exploration of compositionally complex materials in reactive environments"

The HEA and HEO data are stored in folder `Co0.25Mo0.45Fe0.1Ni0.1Cu0.1` and `Co0.2Ni0.2Mg0.2Zn0.2Mn0.2Al2O4`, respectively. In each folder, there are 3 sub-folders: `models` contains the DFT dataset (in `.xyz` format) for training the MACE MLIP, and the trained MACE MLIP `.model` file; `bulk` contains Python scripts for generating initial population, running bulk GE-EMC simulation and performing MBAR analysis; `111` or `311` contains Python scripts for generating initial population, running surface GC-EMC simulation, performing MBAR analysis and plotting surface phase diagrams. The data for GE-EMC benchmark on CuAl is stored in folder `CuAl`. In this folder, there are 2 sub-folders: `bulk_fcc_norelax` and `bulk_bcc_norelax`, which contains GE-EMC scripts for the FCC and BCC phase CuAl alloys, respectively. These include scripts for generating initial population, running bulk GE-EMC simulations across multiple compositions with variable cell volumes, performing MBAR analysis and plotting chemical potentials.