colabfit/OMat24_validation_rattled_300
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_300
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资源简介：
OMat24 validation rattled 300是OMat24数据集的验证部分，包含了62451种独特的分子配置和883431个原子。这个数据集是基于密度泛函理论(DFT)的计算结果，涵盖了多种元素，如银、铝、金、氧等，并且提供了每个配置的能量、原子力和柯西应力等物理属性。它被用于分子动力学研究，支持机器学习原子间势能(MLIP)等方法。
The OMat24 validation rattled 300 is a validation split of the OMat24 dataset, containing 62,451 unique molecular configurations and 883,431 atoms. This dataset is based on density functional theory (DFT) calculations and encompasses a variety of elements such as silver, aluminum, gold, oxygen, and more. It provides physical properties for each configuration, including energy, atomic forces, and Cauchy stress, which are useful for molecular dynamics research and support methods like machine learning interatomic potential (MLIP).
提供机构：
colabfit
