colabfit/Graphene-hBN_and_Graphene-Graphene_DFT_D2
收藏Hugging Face2025-10-16 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/Graphene-hBN_and_Graphene-Graphene_DFT_D2
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资源简介：
Graphene-hBN和Graphene-Graphene DFT D2数据集，包含了使用DFT-D2范德瓦尔斯修正、DFT-D3范德瓦尔斯修正和QMC方法计算的不同层间距和错配的Graphene-hBN和Graphene-Graphene结构的从头计算数据。
The DFT with D2 vdW corrections split of the Graphene-hBN_and_Graphene-Graphene dataset. This dataset family contains data for Graphene-Graphene and Graphene-hexagonal boron nitride (hBN) ab initio calculations for structures with different interlayer distances and disregistries, calculated using DFT with D2 van der Waals corrections, DFT with D3 van der Waals corrections, and QMC methods.
提供机构：
colabfit
