--- configs: - config_name: default data_files: "co/*.parquet" - config_name: info data_files: "ds.parquet" license: mit tags: - molecular dynamics - mlip - interatomic potential pretty_name: sGDML Benzene ccsdt NC2018 test --- ###
Cite this dataset Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. _sGDML Benzene ccsdt NC2018 test_. ColabFit, 2023. https://doi.org/10.60732/81df086b
#### This dataset has been curated and formatted for the ColabFit Exchange #### This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_jol8dvjej92n_0 #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org
# Dataset Name sGDML Benzene ccsdt NC2018 test ### Description The test set of a train/test pair from the benzene 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 benzene. 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 6000 ### Elements included C, H ### Properties included energy, atomic forces
# 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: - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)