colabfit/QM_hamiltonian_nature_2019
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/QM_hamiltonian_nature_2019
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资源简介：
QM hamiltonian nature 2019数据集包含了约100,000个水、乙醇、丙二醛和尿嘧啶分子配置，这些配置是在PBE/def2-SVP理论水平下使用ORCA方法收集的。数据集还包含了能量、原子力和Cauchy应力等属性信息。
The QM hamiltonian nature 2019 dataset consists of approximately 100,000 configurations of water, ethanol, malondialdehyde, and uracil gathered at the PBE/def2-SVP level of theory using ORCA. The dataset also includes property information such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
