colabfit/sGDML_Aspirin_ccsd_NC2018_test

sGDML阿司匹林ccsd NC2018测试数据集是来自sGDML的阿司匹林数据集的训练/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的从头MD模拟，并使用0.5 fs的时间分辨率来创建的。能量和力是通过单电子、双电子和微扰三重激发的耦合簇（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软件套件完成的。数据集中的额外详细信息存储在以"dataset_"为前缀的列中。该数据集包含了500个独特的分子配置，共有10500个原子，包括碳、氢、氧元素，包含的性质有能量、原子力和柯西应力。

The sGDML Aspirin ccsd NC2018 test dataset is the test set from a train/test pair of the aspirin dataset from sGDML. The dataset was created by running ab initio MD simulations in the NVT ensemble with the Nosé-Hoover thermostat at 500 K for 200 ps with a time 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 the dataset columns prefixed with "dataset_". The dataset includes 500 unique molecular configurations, a total of 10500 atoms, comprising the elements C, H, and O, and includes properties such as energy, atomic forces, and Cauchy stress.