colabfit/sGDML_Toluene_ccsdt_NC2018_test

sGDML甲苯ccsdt NC2018测试数据集是从sGDML生成的甲苯数据集中提取的训练/测试对中的测试集。该数据集是通过在NVT系综下使用 Nose-Hoover恒温器在500K温度下进行200ps模拟，步长为0.5fs的从头计算分子动力学（MD）生成的。能量和力是通过使用单电子激发、双电子激发和微扰三重激发的耦合簇（CCSD(T)）方法重新计算的。使用了Dunning相关一致基组cc-pVDZ来处理丙二醛。所有计算都是使用Psi4软件套件完成的。数据集中还包括了一些以“dataset_”为前缀的列中存储的额外详细信息。该数据集包含501个独特的分子构型，7515个原子，包含的元素有碳（C）和氢（H），包含的属性有能量、原子力和Cauchy应力等属性。

The sGDML Toluene ccsdt NC2018 test dataset is the test set from the train/test pair of the toluene dataset generated by sGDML. This dataset was created by performing ab initio molecular dynamics (MD) simulations in the NVT ensemble using the Nose-Hoover thermostat at 500 K for 200 ps with a time step of 0.5 fs. Energies and forces were recalculated using the all-electron coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) method. The Dunning correlation-consistent basis set cc-pVDZ was used for malonaldehyde. All calculations were performed with the Psi4 software suite. Additional details are stored in the dataset columns prefixed with dataset_. The dataset contains 501 unique molecular configurations, 7515 atoms, includes elements C, H, and properties such as energy, atomic forces, and Cauchy stress.