Dataset

sGDML_Aspirin_ccsd_NC2018_train



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Name sGDML_Aspirin_ccsd_NC2018_train
Extended ID Aspirin_ccsd_NC2018_train_ChmielaSaucedaMullerTkatchenko__DS_xy48avqcknnk_0
Description 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.
Authors Stefan Chmiela
Huziel E. Sauceda
Klaus-Robert Müller
Alexandre Tkatchenko
Elements C (42.86%)
H (38.1%)
O (19.05%)
Number of Data Objects 997
Number of Configurations 1,000
Number of Atoms 21,000
Links https://doi.org/10.1038/s41467-018-06169-2
http://sgdml.org/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_xy48avqcknnk_0
Files colabfitspec.json

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