Dataset
Carbon_GAP_JCP_2020
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Name | Carbon_GAP_JCP_2020 |
---|---|
Extended ID | Carbon_GAP_JCP_2020__Rowe-Deringer-Gasparotto-Csányi-Michaelides__DS_on6fusdw5n8q_0 |
Description | GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. |
Authors |
Patrick Rowe Volker L. Deringer Piero Gasparotto Gábor Csányi Angelos Michaelides |
DOI |
10.60732/fd1b78a8
https://commons.datacite.org/doi.org/10.60732/fd1b78a8 https://doi.datacite.org/dois/10.60732%2Ffd1b78a8 https://doi.org/10.60732/fd1b78a8 Cite as: Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. "Carbon GAP JCP 2020." ColabFit, 2023. https://doi.org/10.60732/fd1b78a8. For other citation formats, see the DataCite Fabrica page for this dataset. |
Property Types |
atomic_forces cauchy_stress energy |
Elements |
C (100.0%) |
Number of Property Objects | 17,274 |
Number of Configurations | 17,227 |
Number of Atoms | 1,312,457 |
Links |
https://www.repository.cam.ac.uk/handle/1810/307452 https://doi.org/10.1063/5.0005084 |
Configuration Sets by Name | |
Configuration Sets by ID | |
Property Objects | Too many to display |
ColabFit ID | DS_on6fusdw5n8q_0 |
Files | colabfitspec.json |
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