colabfit/TdS-PdV_Atari5200
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/TdS-PdV_Atari5200
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资源简介：
TdS-PdV Atari5200数据集包含大约45,000种金属氧化物的配置，这些金属氧化物包括Mg、Ag、Pt、Cu和Zn。该数据集的初始训练结构来源于Materials Project数据库。数据集中的列以dataset_为前缀，存储了额外的详细信息。该数据集包含了44404个独特的分子配置，共有1,987,604个原子，涉及的元素有Ag、O、Mg、Zn、Pt、Cu，包含的性质有能量、原子力和Cauchy应力。
The TdS-PdV Atari5200 dataset contains approximately 45,000 configurations of metal oxides, including Mg, Ag, Pt, Cu, and Zn. The initial training structures are sourced from the Materials Project database. Additional details are stored in the dataset columns prefixed with dataset_. The dataset comprises 44404 unique molecular configurations, with a total of 1,987,604 atoms, involving elements Ag, O, Mg, Zn, Pt, Cu, and properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
