Dataset of adatom-monovacancy complexes in phosphorene and trained HDNNP models
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https://zenodo.org/record/13342715
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资源简介：
The dataset contains phosphorene with adatom-monovacancy complex, including equilibrium and applied isotropic and anisotropic strains/stresses at levels of 1 % and 3 %. The data was obtained using Density Functional Theory (VASP). The Perdew-Burke-Ernzerhof PBE functional was employed with an energy cutoff of 600 eV. The Brillouin zone was sampled by using a 3 × 3 × 1 Gamma-centered mesh. The input.data file is suitable for packages such as n2p2 and Runner.
Information about neural network potential are provided in the publication.
创建时间：
2024-09-19
