Data for "Rapid and accurate mapping of reaction condition-dependent alloy phase diagrams via Bayesian evolutionary multitasking"
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The final datasets of the DFT-relaxed adsorbate-alloy configurations for Pt-Ni(111), (100) and (311) surfaces are stored in <strong>ads_PtNi_111_dft.db</strong>, <strong>ads_PtNi_100_dft.db</strong> and <strong>ads_PtNi_311_dft.db</strong>, respectively. The 76,265 tasks (representing 76,265 SMR conditions) used for BEM multifactorial global optimization can be found in <strong>bem_tasks.csv</strong>. 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 <strong>inputs_and_scripts.zip</strong>.
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Zenodo创建时间：
2022-06-13
