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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