colabfit/OMat24_validation_rattled_500_subsampled
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/OMat24_validation_rattled_500_subsampled
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资源简介：
OMat24验证集，经过500次抖动子采样。OMat24是一个大规模的开放数据集，包含基于密度泛函理论(DFT)的计算结果。该数据集分为训练集和验证集，每个集合都有基于不同结构生成策略的子集和子采样。数据集包含了39464个独特的分子配置和564068个原子，涵盖了多种元素，并包含了能量、原子力、柯西应力等性质。
The rattled-500-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is divided into train and validation sets, each further split into subdatasets and subsampled sub-datasets based on the structure generation strategy. The dataset contains 39464 unique molecular configurations and 564068 atoms, covering various elements and including properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
