colabfit/Hessian_QM9
收藏Hugging Face2025-10-17 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/Hessian_QM9
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资源简介：
Hessian QM9数据集是第一个包含平衡配置和数值Hessian矩阵的数据库，由来自QM9数据集的41,645个分子组成，在wB97x/6-31G*水平下。分子Hessian在真空中以及在水、四氢呋喃和甲苯中使用隐式溶剂模型计算。数据集包括能量和原子力等属性。
Hessian QM9 is the first database of equilibrium configurations and numerical Hessian matrices, consisting of 41,645 molecules from the QM9 dataset at the wB97x/6-31G* level. Molecular Hessians were calculated in vacuum, as well as in water, tetrahydrofuran, and toluene using an implicit solvation model. The dataset includes properties such as energy and atomic forces.
提供机构：
colabfit
