colabfit/sGDML_Malonaldehyde_ccsdt_NC2018_test

sGDML Malonaldehyde ccsdt NC2018测试数据集是sGDML项目中从马来醛数据集提取的训练/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500 K温度下进行200 ps的分子动力学模拟，并使用0.5 fs的时间分辨率创建的。使用单电子、双电子和扰动三重激发耦合簇（CCSD(T)）方法重新计算了所有电子的能量和力。马来醛使用的是Dunning相关一致基组cc-pVDZ。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。数据集包含500个独特的分子构型，共有4500个原子，包含的元素有碳（C）、氢（H）和氧（O），包含的属性有能量、原子力和Cauchy应力。

The sGDML Malonaldehyde ccsdt NC2018 test dataset is the test set extracted from the training/test pair of the malonaldehyde dataset in the sGDML project. The dataset was created by performing a molecular dynamics simulation of 200 ps at 500 K using the Nose-Hoover thermostat in the NVT ensemble with a time resolution 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. The dataset also includes additional details stored in columns prefixed with dataset_. The dataset contains 500 unique molecular configurations, a total of 4500 atoms, includes elements of carbon (C), hydrogen (H), and oxygen (O), and properties such as energy, atomic forces, and Cauchy stress.