遇见数据集

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

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Zenodo2021-02-10 更新2026-05-25 收录
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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<br> Fig_2/only_random/M_3000<br> Fig_2/only_random/M_5000<br> Fig_2/only_random/M_7000<br> Fig_2/only_random/M_9000 Fig_2/only_individual/M_1000<br> Fig_2/only_individual/M_3000<br> Fig_2/only_individual/M_5000<br> Fig_2/only_individual/M_7000<br> Fig_2/only_individual/M_9000 Fig_2/combined/M_1000<br> Fig_2/combined/M_3000<br> Fig_2/combined/M_5000<br> Fig_2/combined/M_7000<br> Fig_2/combined/M_9000 Fig_4/only_individual/f_0.1000<br> Fig_4/only_individual/f_0.0100<br> Fig_4/only_individual/f_0.0010<br> Fig_4/only_individual/f_0.0001 Fig_4/combined/f_0.1000<br> Fig_4/combined/f_0.0100<br> Fig_4/combined/f_0.0010<br> Fig_4/combined/f_0.0001 Fig_5/GAP-18_plus_SCs_f0.01 <br> Fig_5/GAP-18_plus_SCs_f0.001

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Zenodo
创建时间:
2020-06-30
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