Dataset

sGDML_Malonaldehyde_ccsdt_NC2018_test



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Name sGDML_Malonaldehyde_ccsdt_NC2018_test
Extended ID sGDML_Malonaldehyde_ccsdt_NC2018_test__Chmiela-Sauceda-Müller-Tkatchenko__DS_yw3sqtaq40ll_0
Description The test set of a train/test pair from the malonaldehyde dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running ab initio 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 using all-electron coupled cluster with single, double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set cc-pVDZ was used for malonaldehyde. All calculations were performed with the Psi4 software suite.
Authors Stefan Chmiela
Huziel E. Sauceda
Klaus-Robert Müller
Alexandre Tkatchenko
DOI 10.60732/c459d6f4
https://commons.datacite.org/doi.org/10.60732/c459d6f4
https://doi.datacite.org/dois/10.60732%2Fc459d6f4
https://doi.org/10.60732/c459d6f4

Cite as: Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. "sGDML Malonaldehyde ccsdt NC2018 test." ColabFit, 2023. https://doi.org/10.60732/c459d6f4.
For other citation formats, see the DataCite Fabrica page for this dataset.
Property Types atomic_forces
cauchy_stress
energy
Elements C (33.33%)
H (44.44%)
O (22.22%)
Number of Property Objects 500
Number of Configurations 500
Number of Atoms 4,500
Links http://sgdml.org/
https://doi.org/10.1038/s41467-018-06169-2
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Property Objects
ColabFit ID DS_yw3sqtaq40ll_0
Files colabfitspec.json

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