colabfit/OMat24_validation_rattled_1000_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_1000_subsampled
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资源简介：
OMat24验证抖动1000子采样数据集，是OMat24（开放材料2024）的一个抖动-1000次子采样的验证划分。OMat24是一个大规模的开放数据集，包含密度泛函理论（DFT）计算结果。该数据集根据结构生成策略分为子数据集和子采样子数据集。OMat24有两个主要划分：训练集和验证集。每个划分都进一步划分为上述的子采样和子数据集。数据集中的列包含了额外的详细信息。该数据集包含了38271种独特的分子配置和549832个原子，涵盖了多种元素和物理属性，如能量、原子力和柯西应力。
The rattled-1000-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset includes train and validation splits, each with subsampled sub-datasets based on the structure generation strategy. The dataset contains 38271 unique molecular configurations and 549832 atoms, covering various elements and properties such as energy, atomic forces, and Cauchy stress, with additional details provided in the dataset columns.
提供机构：
colabfit
