colabfit/sGDML_Malonaldehyde_ccsdt_NC2018_test

Cite this dataset

Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Malonaldehyde ccsdt NC2018 test. ColabFit, 2023. https://doi.org/10.60732/c459d6f4

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Dataset Name

sGDML Malonaldehyde ccsdt NC2018 test

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.

Dataset authors

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller, Alexandre Tkatchenko

Publication

https://doi.org/10.1038/s41467-018-06169-2

Original data link

http://sgdml.org/

License

MIT

Number of unique molecular configurations

500

Number of atoms

4500

Elements included

C, H, O

Properties included

energy, atomic forces

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Usage

• ds.parquet : Aggregated dataset information.
• co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
• cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
• cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).
  

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

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• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema