colabfit/sGDML_Ethanol_ccsdt_NC2018_test
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/sGDML_Ethanol_ccsdt_NC2018_test
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资源简介：
sGDML Ethanol ccsdt NC2018测试数据集，包含1000个独特的乙醇分子构型，9000个原子，涵盖C、H、O三种元素。数据集提供了每个构型的能量、原子力和Cauchy应力信息，用于测试sGDML模型的性能。
The sGDML Ethanol ccsdt NC2018 test dataset contains 1000 unique configurations of ethanol molecules, with a total of 9000 atoms, including the elements C, H, and O. The dataset provides information on energy, atomic forces, and Cauchy stress for each configuration, used for testing the performance of sGDML models.
提供机构：
colabfit
