colabfit/sGDML_Toluene_ccsdt_NC2018_train
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/sGDML_Toluene_ccsdt_NC2018_train
下载链接
链接失效反馈官方服务：
资源简介：
sGDML Toluene ccsdt NC2018训练数据集，包含1000个独特的分子配置，15000个原子，包括碳和氢元素。数据集由ab initio MD模拟生成，使用CCSD(T)方法计算了能量和原子力，适用于机器学习模型的训练。
The sGDML Toluene ccsdt NC2018 train dataset, containing 1000 unique molecular configurations, 15000 atoms, including carbon and hydrogen elements. The dataset was generated by ab initio MD simulations, with energies and atomic forces calculated using the CCSD(T) method, suitable for machine learning model training.
提供机构：
colabfit
