Datasets:

colabfit
/

sGDML_Benzene_ccsdt_NC2018_test

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

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https://materials.colabfit.org/id/DS_jol8dvjej92n_0

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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).

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