Dataset

Malonaldehyde_ccsdt_NC2018-train


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Name Malonaldehyde_ccsdt_NC2018-train
Extended ID Malonaldehyde_ccsdt_NC2018-train_ChmielaSaucedaMullerTkatchenko__DS_ka9oer9rjlma_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
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
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_ka9oer9rjlma_0
Files colabfitspec.json

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