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 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_q9y1aat05u42_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/sGDML_Benzene_DFT_NC2018.
<details><summary>Cite this dataset </summary>Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Benzene DFT NC2018. ColabFit, 2023. https://doi.org/10.60732/18404d62</details>
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/DSq9y1aat05u420
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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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 <br> <hr>
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. Ifcs/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). <br>