colabfit/NEP_qHPF_test
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/NEP_qHPF_test
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资源简介：
NEP qHPF测试数据集是一个训练和测试数据集对中的测试集，包含大约275种单层准六方相富勒烯（qHPF）膜的配置，用于训练和测试NEP模型。数据集中的额外细节存储在以"dataset_"为前缀的列中。该数据集包含了39种独特的分子配置，共有4680个原子，仅包含碳元素（C），并且包括能量、原子力和柯西应力等属性。
The NEP qHPF test dataset is the test set of a train and test set pair, containing approximately 275 configurations of monolayer quasi-hexagonal-phase fullerene (qHPF) membrane used to train and test an NEP model. Additional details are stored in dataset columns prepended with "dataset_". The dataset includes 39 unique molecular configurations, a total of 4680 atoms, consists only of the carbon element (C), and includes properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
