Dataset

sGDML_Toluene_ccsdt_NC2018_train


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Name sGDML_Toluene_ccsdt_NC2018_train
Extended ID sGDML_Toluene_ccsdt_NC2018_train__Chmiela-Sauceda-Müller-Tkatchenko__DS_o8ssxj2re4kx_0
Description The train set of a train/test pair from the toluene 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 10.60732/05ec452e
https://commons.datacite.org/doi.org/10.60732/05ec452e
https://doi.datacite.org/dois/10.60732%2F05ec452e
https://doi.org/10.60732/05ec452e

Cite as: Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. "sGDML Toluene ccsdt NC2018 train." ColabFit, 2023. https://doi.org/10.60732/05ec452e.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (46.67%)
H (53.33%)
Number of Configurations 1,000
Number of Atoms 15,000
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_o8ssxj2re4kx_0
Files colabfitspec.json

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