Dataset

sGDML_Benzene_DFT_NC2018



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Name sGDML_Benzene_DFT_NC2018
Extended ID Benzene_DFT_NC2018_ChmielaSaucedaMullerTkatchenko__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
Elements C (50.0%)
H (50.0%)
Number of Data Objects 49,863
Number of Configurations 49,863
Number of Atoms 598,356
Links https://doi.org/10.1126/sciadv.1603015
http://sgdml.org/
https://doi.org/10.1038/s41467-018-06169-2
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Configuration Sets by ID (None)
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ColabFit ID DS_q9y1aat05u42_0
Files colabfitspec.json

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