colabfit/sGDML_Benzene_DFT_NC2018

Cite this dataset

Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Benzene DFT NC2018. ColabFit, 2023. https://doi.org/10.60732/18404d62

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https://materials.colabfit.org/id/DS_q9y1aat05u42_0

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Dataset Name

sGDML Benzene DFT NC2018

Description

The data used for training the DFT models were created 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. Forces and energies were computed using all-electrons at the generalized gradient approximation level of theory with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, treating van der Waals interactions with the Tkatchenko-Scheffler (TS) method. All calculations were performed with FHI-aims. The final training data was generated by subsampling the full trajectory under preservation of the Maxwell-Boltzmann distribution for the energies.

Dataset authors

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

Publication

https://doi.org/10.1126/sciadv.1603015

Original data link

http://sgdml.org/

License

MIT

Number of unique molecular configurations

49862

Number of atoms

598344

Elements included

C, H

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:

• Parquet parsing: example code
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema