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Name Carbon_GAP_JCP_2020
Extended ID Carbon_GAP_JCP_2020_RoweDeringerGasparottoCsanyiMichaelides__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

Cite as: Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. "Carbon GAP JCP 2020." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (100.0%)
Number of Data Objects 17,227
Number of Configurations 17,227
Number of Atoms 1,312,457
Configuration Sets by Name
Configuration Sets by ID
Data Objects Too many to display
ColabFit ID DS_on6fusdw5n8q_0
Files colabfitspec.json

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