Dataset

Carbon_GAP_JCP_2020_train


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Name :
Carbon_GAP_JCP_2020_train
Extended ID :
Carbon_GAP_JCP_2020_train__Rowe-Deringer-Gasparotto-Csanyi-Michaelides__DS_sz9me9r61581_0
ColabFit ID :
DS_sz9me9r61581_0
Files :
colabfitspec.json
Description :
Training data generated for GAP-20. 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 :
10.60732/9d095830 https://commons.datacite.org/doi.org/10.60732/9d095830 https://doi.datacite.org/dois/10.60732%2F9d095830 https://doi.org/10.60732/9d095830 Cite as: Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. "Carbon GAP JCP 2020 train." ColabFit, 2023. https://doi.org/10.60732/9d095830.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
6,088
Num. Atoms :
400,275
Downloads :
22
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (100.0%)
Methods :
DFT-optB88-vdW
Software :
VASP
Publication Link :
https://doi.org/10.1063/5.0005084
Data Source Link :
https://www.repository.cam.ac.uk/handle/1810/307452
Configuration Sets by Name :
Configuration Sets by ID :
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