Dataset
Benzene_DFT_NC2018
Download Dataset XYZ file
| Name | Benzene_DFT_NC2018 |
|---|---|
| Extended ID | Benzene_DFT_NC2018_ChmielaSaucedaMullerTkatchenko__DS_lior95sde6v8_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 https://doi.org/10.1038/s41467-018-06169-2 http://sgdml.org/ |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_lior95sde6v8_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.