Dataset

AgPd_NPJ_2021



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Name AgPd_NPJ_2021
Extended ID AgPd_NPJ_2021_RosenbrockGubaevShapeevPartayBernsteinCsanyiHart__DS_y5m3hunroa7x_0
Description The dataset consists of energies, forces and virials for DFT-VASP-generated Ag-Pd systems. The data was used to fit an active learned dataset which was used to compare MTP- and SOAP-GAP-generated potentials.
Authors Conrad W. Rosenbrock
Konstantin Gubaev
Alexander V. Shapeev
Livia B. Pártay
Noam Bernstein
Gábor Csányi
Gus L. W. Hart
Elements Ag (49.36%)
Pd (50.64%)
Number of Data Objects 1,691
Number of Configurations 1,691
Number of Atoms 14,180
Links https://doi.org/10.1038/s41524-020-00477-2
https://github.com/msg-byu/agpd
Configuration Sets by Name AgPd_NPJ_2021_bcc — 775 enumerated BCC configurations selected IID within the Cluster Expansion basis.
AgPd_NPJ_2021_fcc — 775 enumerated FCC configurations selected IID within the Cluster Expansion basis.
AgPd_NPJ_2021_pathway — Contains the 11 images for the transition pathway discussed in the paper.
AgPd_NPJ_2021_unrelaxed — Contains 65 unrelaxed enumerated structures that are seeds for the phonon calculations.
AgPd_NPJ_2021_relaxed — Contains relaxed versions of respective unrelaxed structures
Configuration Sets by ID CS_jdl0351kgl15_0
CS_4v99mww18qag_0
CS_4jhbgjk40c4x_0
CS_f6uaqjie61ui_0
CS_1h8g4vrra69z_0
Data Objects
ColabFit ID DS_y5m3hunroa7x_0
Files colabfitspec.json

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