colabfit/sGDML_Aspirin_ccsd_NC2018_train

sGDML阿司匹林ccsd NC2018训练数据集是来自sGDML的阿司匹林数据集的训练/测试对中的训练集。为了创建耦合簇数据集，用于训练模型的 数据是通过在NVT ensemble中使用Nosé-Hoover恒温器在500 K温度下进行200 ps模拟并使用0.5 fs的分辨率运行的abinitio MD创建的。能量和力是通过所有电子耦合簇的单、双和微扰三重激发（CCSD(T)）重新计算的。阿司匹林使用了Dunning相关一致基组CCSD/cc-pVDZ。所有计算都是使用Psi4软件套件进行的。数据集中还存储了以"dataset_"为前缀的额外详细信息列。

The sGDML Aspirin ccsd NC2018 train dataset is the training set from the train/test pair of the aspirin dataset from sGDML. The data used for training the models to create the coupled cluster datasets were generated by running abinitio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K for a 200 ps simulation with a resolution of 0.5 fs. Energies and forces were recalculated using all-electron coupled cluster with single, double, and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set CCSD/cc-pVDZ was used for aspirin. All calculations were performed with the Psi4 software suite. Additional details are stored in dataset columns prepended with "dataset_".