Download Dataset XYZ file

Name sGDML_Malonaldehyde_ccsdt_NC2018_train
Extended ID Malonaldehyde_ccsdt_NC2018_train_ChmielaSaucedaMullerTkatchenko__DS_201vhvywll83_0
Description The train 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/b53c02ad

Cite as: Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. "sGDML Malonaldehyde ccsdt NC2018 train." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (33.33%)
H (44.44%)
O (22.22%)
Number of Data Objects 1,000
Number of Configurations 1,000
Number of Atoms 9,000
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_201vhvywll83_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.