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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
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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