colabfit/Zeo-1_SD_2022
收藏Hugging Face2025-11-18 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/Zeo-1_SD_2022
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资源简介：
Zeo-1 SD 2022数据集包含了来自沸石结构数据库的130,000种分子构型，使用Amsterdam Modeling Suite软件进行了计算。数据集包含1841742个原子，涉及的元素有氧、硅、铝、氢、氮、碳、锗、氟、钙、锂、钠、铍、钡、铯和钾。数据集中的属性包括能量、原子力和Cauchy应力。
The Zeo-1 SD 2022 dataset contains 130,000 molecular configurations selected from the Database of Zeolite Structures, calculated using the Amsterdam Modeling Suite software. The dataset comprises 1,841,742 atoms and includes elements such as Oxygen, Silicon, Aluminum, Hydrogen, Nitrogen, Carbon, Germanium, Fluorine, Calcium, Lithium, Sodium, Beryllium, Barium, Cesium, and Potassium. The properties included in the dataset are energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
