Dataset

Carbon_GAP_JCP_2020


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Download Dataset XYZ Files 46.6 MB
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Species content of dataset


Name :
Carbon_GAP_JCP_2020
Authors :
Patrick Rowe, Volker L. Deringer, Piero Gasparotto, Gábor Csányi, Angelos Michaelides
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.
DOI :
https://doi.org/10.60732/fd1b78a8 https://commons.datacite.org/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.
ColabFit ID :
DS_on6fusdw5n8q_0
Extended ID :
Carbon_GAP_JCP_2020__Rowe-Deringer-Gasparotto-Csanyi-Michaelides__DS_on6fusdw5n8q_0
Date Added :
2023-03-08
License :
CC-BY-4.0
Downloads :
35
Num. Configurations :
16,906
Num. Atoms :
1,270,764
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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