colabfit/sGDML_Benzene_ccsdt_NC2018_test

sGDML苯ccsdt NC2018测试数据集是从sGDML的苯数据集中提取的测试集。该数据集用于训练/测试模型对，是通过在NVT系综中使用 Nose-Hoover恒温器在500 K下进行200 ps模拟，时间分辨率为0.5 fs的从头算分子动力学（ab initio MD）生成的。使用包含单电子激发、双电子激发和扰动三电子激发的耦合簇（CCSD(T)）方法重新计算了能量和力。对于苯，使用了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。数据集中还存储了以"dataset_"为前缀的额外详细信息。该数据集包含500个独特的分子配置，6000个原子，包括碳（C）和氢（H）元素，属性包括能量、原子力和柯西应力。

The sGDML Benzene ccsdt NC2018 test dataset is a test set extracted from the benzene dataset of sGDML. It is used for train/test pairs of models and was generated by ab initio molecular dynamics (ab initio MD) simulations at 500 K for 200 ps with a time resolution of 0.5 fs in the NVT ensemble using the Nose-Hoover thermostat. Energies and forces were recalculated using the coupled cluster method with single, double, and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set cc-pVDZ was used for benzene. All calculations were performed with the Psi4 software suite. The dataset also contains additional details prefixed with "dataset_". It includes 500 unique molecular configurations, 6000 atoms, comprising the elements carbon (C) and hydrogen (H), and properties such as energy, atomic forces, and Cauchy stress.