GAP model parameter files for "Combining phonon accuracy with high transferability in Gaussian approximation potential models"

GAP model parameter files to accompany the publication

"Combining phonon accuracy with high transferability in Gaussian approximation potential models"

by Janine George, Geoffroy Hautier, Albert P. Bartók, Gábor Csányi, and Volker L. Deringer

All models are defined by the main parameter file "gp_iter6C.xml" and the associated file "gp_iter6C.xml.sparseX.GAP_00001", where "GAP_0000" is a placeholder for the unique identifier of the potential (also given in the XML header), and the trailing "1" indicates that only one set of descriptor (here, SOAP) parameters is given.

The directories in this dataset follow the figures in the publication for which the respective potentials have been first used.

Fig_2/only_random/M_1000
Fig_2/only_random/M_3000
Fig_2/only_random/M_5000
Fig_2/only_random/M_7000
Fig_2/only_random/M_9000

Fig_2/only_individual/M_1000
Fig_2/only_individual/M_3000
Fig_2/only_individual/M_5000
Fig_2/only_individual/M_7000
Fig_2/only_individual/M_9000

Fig_2/combined/M_1000
Fig_2/combined/M_3000
Fig_2/combined/M_5000
Fig_2/combined/M_7000
Fig_2/combined/M_9000

Fig_4/only_individual/f_0.1000
Fig_4/only_individual/f_0.0100
Fig_4/only_individual/f_0.0010
Fig_4/only_individual/f_0.0001

Fig_4/combined/f_0.1000
Fig_4/combined/f_0.0100
Fig_4/combined/f_0.0010
Fig_4/combined/f_0.0001

Fig_5/GAP-18_plus_SCs_f0.01  
Fig_5/GAP-18_plus_SCs_f0.001