colabfit/HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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资源简介：
HO LiMoNiTi NPJCM 2020 bulk water训练测试数据集，包含了用于训练人工神经网络（ANN）的bulk water的配置信息。该数据集通过泰勒展开方法对总能进行外推，以减少计算成本。数据集包含700个唯一的分子配置，共计134400个原子，主要包括氢（H）和氧（O）元素，并且包含了能量、原子力和柯西应力等属性。
HO LiMoNiTi NPJCM 2020 bulk water train test dataset, which includes configuration information of bulk water for training artificial neural networks (ANN). The dataset extrapolates the total energy using Taylor expansion to reduce computational costs. It contains 700 unique molecular configurations, totaling 134,400 atoms, mainly consisting of Hydrogen (H) and Oxygen (O) elements, and includes properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
