sGDML_Aspirin_ccsd_NC2018_train
收藏DataCite Commons2024-03-28 更新2024-07-13 收录
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https://materials.colabfit.org/id/DS_xy48avqcknnk_0
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资源简介：
The train set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running abinitio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K during a 200 ps simulation with a resolution of 0.5 fs. Energies and forces were recalculated by 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.
提供机构：
ColabFit
创建时间：
2024-03-28
