colabfit/Vector-QM24_DFT_saddles
收藏Hugging Face2025-11-04 更新2025-11-15 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/Vector-QM24_DFT_saddles
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资源简介：
Vector-QM24 DFT Saddles数据集包含了在量子化学计算中收敛到鞍点的Vector-QM24结构，并使用DFT计算了相关性质。该数据集涵盖了所有可能的闭壳层中性小有机和无机分子，这些分子包含最多五个重（p区）原子：C、N、O、F、Si、P、S、Cl、Br。
The Vector-QM24 DFT Saddles dataset includes structures from Vector-QM24 (VQM24) that converged to saddle points during relaxation, with properties calculated using DFT. The dataset covers all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br.
提供机构：
colabfit
