colabfit/PtNi_alloy_NPJ2022
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/PtNi_alloy_NPJ2022
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资源简介：
PtNi合金NPJ2022数据集包含6828个经过重采样的Pt-Ni合金结构，用于训练神经网络势能模型（NNP）。该数据集中每个结构的能量和原子力都是通过密度泛函理论（DFT）计算得到的。数据集还包括以"dataset_"为前缀的列，存储了更多详细信息。该数据集包含了镍（Ni）和铂（Pt）两种元素，并提供了能量、原子力和柯西应力等属性。
The PtNi alloy NPJ2022 dataset consists of 6828 resampled Pt-Ni alloy structures used for training a neural network potential (NNP). The energy and atomic forces for each structure in the dataset are calculated using Density Functional Theory (DFT). The dataset also includes columns prefixed with "dataset_" for storing additional details. It contains the elements Nickel (Ni) and Platinum (Pt), and provides properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
