colabfit/UNEP_v1_2023_test
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/UNEP_v1_2023_test
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资源简介：
UNEP v1 2023测试数据集是UNEP-v1（统一神经演化势能模型的第一版）的测试集，该模型在GPUMD中实现。数据集包含了附加的详细信息，这些信息存储在以"dataset_"为前缀的数据集列中。数据集包含了4411种独特的分子配置和318910个原子，涵盖了Ag, Al, Au, Cr, Cu, Mg, Mo, Ni, Pb, Pd, Pt, Ta, Ti, V, W, Zr等元素，包含了能量、原子力、柯西应力等属性。
The UNEP v1 2023 test dataset is a test set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD. The dataset includes additional details stored in columns prefixed with "dataset_". It contains 4411 unique molecular configurations and 318910 atoms, covering elements such as Ag, Al, Au, Cr, Cu, Mg, Mo, Ni, Pb, Pd, Pt, Ta, Ti, V, W, Zr, and includes properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
