colabfit/TiZrHfTa_APS2021
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/TiZrHfTa_APS2021
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资源简介：
TiZrHfTa APS2021数据集用于训练多组元合金的机器学习原子间势能模型（矩张量势能），以与ab initio数据进行比较，研究不同Ta浓度的无序体心立方TiZrHfTa系统。数据集包含了3623种唯一的分子配置，共计223984个原子，包含Hf、Ta、Ti、Zr四种元素，并且包含了能量、原子力和Cauchy应力等属性。
The TiZrHfTa APS2021 dataset is used for training machine-learning interatomic potentials (moment tensor potentials) for multicomponent alloys to compare with ab initio data, investigating the disordered body-centered cubic TiZrHfTa system with varying Ta concentrations. The dataset includes 3623 unique molecular configurations, totaling 223984 atoms, comprising the elements Hf, Ta, Ti, Zr, and includes properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
