colabfit/Graphene-hBN_and_Graphene-Graphene_QMC
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_QMC
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资源简介：
Graphene-hBN和Graphene-Graphene QMC数据集包含了使用量子蒙特卡洛(QMC)方法计算的不同层间距和错位的Graphene-hBN和Graphene-Graphene结构的ab initio计算数据。这些数据是通过DFT方法加入D2和D3范德华修正以及QMC方法计算得到的，包括75种独特的分子配置，总原子数为2700，包含B、C、N三种元素及能量属性。
The Graphene-hBN and Graphene-Graphene QMC dataset contains ab initio calculation data for structures with different interlayer distances and disregistries of Graphene-hBN and Graphene-Graphene, calculated using QMC method. These data are obtained through DFT with D2 and D3 van der Waals corrections as well as QMC calculations, including 75 unique molecular configurations, a total of 2700 atoms, involving elements B, C, N, and energy properties.
提供机构：
colabfit
