Data for "Rapid and accurate mapping of reaction condition-dependent alloy phase diagrams via Bayesian evolutionary multitasking"

The final datasets of the DFT-relaxed adsorbate-alloy configurations for 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 (representing 76,265 SMR conditions) used for BEM multifactorial global optimization can be found in bem_tasks.csv. All the input files and scripts for BEM high-throughput screening, DFT calculations, EM validation, structure generation and plotting (e.g. surface free energy diagrams and 2D phase diagrams) are provided in inputs_and_scripts.zip.