Pure Magnesium DFT calculations for interatomic potential fitting
收藏DataCite Commons2026-03-12 更新2026-05-04 收录
下载链接：
https://archive.materialscloud.org/doi/10.24435/materialscloud:z9-89
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资源简介：
This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun Yin, Markus Stricker and William A. Curtin for fitting a neural network potential with Behler-Parrinello symmetry functions. Binglun Yin carried out the calculation.
It corresponds to a dataset that is commonly used to fit interatomic potentials for mechanics applications and includes structure-energy relationships for structures used to calculate:
1. Bulk properties
2. Generalized stacking fault energies
3. Decohesion and relaxed surfaces
4. Dimer
5. Corner and rod geometries
6. Vacancy formation energy
提供机构：
Materials Cloud
创建时间：
2025-06-24
