Data for "Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking"

For the ORR study, the final datasets of the DFT-relaxed adsorbate-alloy configurations for the Pd-Ag(111) surface are stored in ads_PdAg_111_dft.db. For the SMR study, the final datasets of the DFT-relaxed adsorbate-alloy configurations for the Pt-Ni(111), (100) and (311) surfaces are stored in ads_PtNi_111_dft.db, ads_PtNi_100_dft.db and ads_PtNi_311_dft.db, respectively.

The 76,265 tasks (combining 15,253 SMR conditions with 5 exploration parameters) used for the BEM runs in the SMR study can be found in bem_smr_tasks.csv.

All the input files and scripts for BEM high-throughput screening (for both ORR and SMR studies), DFT calculations, EMT benchmarks, SGCMC simulations, structure generation and plotting (e.g. surface free energy diagrams and 2D phase diagrams) are all provided in inputs_and_scripts.zip.