Dataset
Carbon_GAP_JCP2020
Download Dataset XYZ file
| Name | Carbon_GAP_JCP2020 |
|---|---|
| Extended ID | Carbon_GAP_JCP2020_RoweDeringerGasparottoCsanyiMichaelides__DS_r4w09ja1k41s_0 |
| Description | All of the training data generated in the construction of GAP-20 (approximately 17,000 configurations). 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 |
| Elements |
C (100.0%) |
| Number of Data Objects | 17,036 |
| Number of Configurations | 17,036 |
| Number of Atoms | 1,294,832 |
| Links |
https://doi.org/10.1063/5.0005084 https://www.repository.cam.ac.uk/handle/1810/307452 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_r4w09ja1k41s_0 |
| Files | colabfitspec.json |
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