colabfit/OrbNet_Denali
收藏Hugging Face2025-11-18 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/OrbNet_Denali
下载链接
链接失效反馈官方服务：
资源简介：
OrbNet Denali数据集包含了使用Entos Qcore版本0.8.17在ωB97X-D3/def2-TZVP理论级别下进行DFT单点计算的所有结果。数据集共有2337230个独特的分子构型，包含104937852个原子，涵盖了B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si等元素，并且包括能量和Cauchy应力等属性。
The OrbNet Denali dataset consists of all DFT single-point calculations performed with Entos Qcore version 0.8.17 at the ωB97X-D3/def2-TZVP level of theory. It contains 2,337,230 unique molecular configurations, with a total of 104,937,852 atoms, encompassing elements such as B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si, and includes properties like energy and Cauchy stress.
提供机构：
colabfit
