colabfit/Mg_edmonds_2022
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/Mg_edmonds_2022
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资源简介：
Mg edmonds 2022数据集包含了16748种镁分子的配置，这些配置在密度泛函理论（DFT）层级上收集了能量、应力和原子力。数据集中的每一列，如果以dataset_为前缀，则包含了额外的详细信息。这个数据集共有16874种独特的分子配置，涉及78617个原子，且只包含镁元素。属性方面，数据集包括了能量、原子力和柯西应力。
The Mg edmonds 2022 dataset consists of 16748 configurations of magnesium, with gathered energy, stress, and forces at the DFT level of theory. Each column in the dataset that is prefixed with dataset_ contains additional details. The dataset has a total of 16874 unique molecular configurations, involving 78617 atoms, and includes only the element magnesium. In terms of properties, the dataset includes energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
