Dataset

sGDML_Benzene_DFT_NC2018


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Name sGDML_Benzene_DFT_NC2018
Extended ID sGDML_Benzene_DFT_NC2018__Chmiela-Sauceda-Müller-Tkatchenko__DS_q9y1aat05u42_0
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.
Authors Stefan Chmiela
Huziel E. Sauceda
Klaus-Robert Müller
Alexandre Tkatchenko
DOI 10.60732/18404d62
https://commons.datacite.org/doi.org/10.60732/18404d62
https://doi.datacite.org/dois/10.60732%2F18404d62
https://doi.org/10.60732/18404d62

Cite as: Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. "sGDML Benzene DFT NC2018." ColabFit, 2023. https://doi.org/10.60732/18404d62.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (50.0%)
H (50.0%)
Number of Configurations 49,863
Number of Atoms 598,356
Links http://sgdml.org/
https://doi.org/10.1126/sciadv.1603015
https://doi.org/10.1038/s41467-018-06169-2
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_q9y1aat05u42_0
Files colabfitspec.json

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