Dataset

sGDML_Aspirin_ccsd_NC2018_test


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Name sGDML_Aspirin_ccsd_NC2018_test
Extended ID sGDML_Aspirin_ccsd_NC2018_test__Chmiela-Sauceda-Müller-Tkatchenko__DS_4e7a9g2kav0a_0
Description The test 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
DOI 10.60732/083a6253
https://commons.datacite.org/doi.org/10.60732/083a6253
https://doi.datacite.org/dois/10.60732%2F083a6253
https://doi.org/10.60732/083a6253

Cite as: Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. "sGDML Aspirin ccsd NC2018 test." ColabFit, 2023. https://doi.org/10.60732/083a6253.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (42.86%)
H (38.1%)
O (19.05%)
Number of Configurations 500
Number of Atoms 10,500
Links http://sgdml.org/
https://doi.org/10.1038/s41467-018-06169-2
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_4e7a9g2kav0a_0
Files colabfitspec.json

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