Data for "Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach"
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https://zenodo.org/doi/10.5281/zenodo.17952154
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Starting files for DFT calculations presented in "Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach", including:
INCAR
KPOINTS (one for each coverage: 1x1, 2x2, 3x3, 4x4, 5x5)
CONTCAR (one for each best model, for a total of 480 models)
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Zenodo创建时间：
2025-12-16
