colabfit/Open_Molecular_Crystals_2025_OMC25_train
收藏Hugging Face2025-10-17 更新2025-10-18 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/Open_Molecular_Crystals_2025_OMC25_train
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资源简介：
Open Molecular Crystals 2025 OMC25训练集是一个由Meta公司制作的分子晶体数据集，基于OE62数据集进行分子采样，使用Genarris 3.0生成晶体，并通过生成松弛轨迹来创建。该数据集包含24870226个独特的分子配置和3222851761个原子，涵盖B, Br, C, Cl, F, H, I, N, O, P, S, Si等元素，以及能量、原子力和Cauchy应力等属性。
The Open Molecular Crystals 2025 OMC25 train dataset is a molecular crystal dataset produced by Meta, based on molecular sampling from the OE62 dataset, crystal generation using Genarris 3.0, and creation of the final dataset through relaxation trajectories. This dataset includes 24,870,226 unique molecular configurations and 3,222,851,761 atoms, covering elements such as B, Br, C, Cl, F, H, I, N, O, P, S, Si, as well as properties like energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
