colabfit/HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
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_bulk_water_validation
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资源简介：
HO LiMoNiTi NPJCM 2020水合物的验证配置数据集，用于训练ANN。通过泰勒展开外推总能量，以减少计算成本。数据集包含额外的详细信息，以dataset_为前缀的列存储。该数据集包括2112种独特的水合分子配置，共计405504个原子，包含H和O元素，属性包括能量、原子力和柯西应力。
Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion to reduce computational costs. The dataset includes additional details stored in columns prepended with dataset_. It contains 2112 unique molecular configurations of bulk water, totaling 405504 atoms, with elements H and O, and properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
