colabfit/HO_LiMoNiTi_NPJCM_2020_water_clusters
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/HO_LiMoNiTi_NPJCM_2020_water_clusters
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资源简介：
HO LiMoNiTi NPJCM 2020水团簇数据集，包含了用于训练人工神经网络的水团簇配置，通过泰勒展开外推总能以减少计算成本。数据集中的列以dataset_为前缀，存储了额外的详细信息。该数据集共有1848个独特的分子配置，包含33264个原子，包含的元素有氢(H)和氧(O)，属性包括能量、原子力和柯西应力。
HO LiMoNiTi NPJCM 2020 water clusters dataset, which includes configurations of water clusters used in the training of an ANN, where the total energy is extrapolated by a Taylor expansion to reduce computational costs. The dataset columns are prefixed with dataset_ to store additional details. The dataset contains 1848 unique molecular configurations, 33264 atoms, and includes elements of Hydrogen (H) and Oxygen (O), with properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
