Dataset

Ti-NPJCM-2021


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Name Ti-NPJCM-2021
Extended ID Ti-NPJCM-2021_WenWangZhuZhangWangSrolovitzWu__DS_87r90ch9h5k7_0
Description Approximately 7,400 configurations of titanium used for training a deep potential using the DeePMD-kit molecular dynamics package and DP-GEN training scheme.
Authors Tongqi Wen
Rui Wang
Lingyu Zhu
Linfeng Zhang
Han Wang
David J. Srolovitz
Zhaoxuan Wu
Elements Ti (100.0%)
Number of Data Objects 7,378
Number of Configurations 7,378
Number of Atoms 143,856
Links https://www.aissquare.com/datasets/detail?pageType=datasets&name=Ti
https://doi.org/10.1038/s41524-021-00661-y
Configuration Sets by Name Ti-NPJCM-2021-initialization — Configurations from initialization step of DP model for Ti-NPJCM-2021 dataset
Ti-NPJCM-2021-DP-GEN — Configurations from DeePMD DPGEN training step for Ti-NPJCM-2021 dataset
Ti-NPJCM-2021-specialization — Configurations from specialization step for Ti-NPJCM-2021 dataset, where application-specific structures are created, such as configurations sheared along the gamma-line.
Configuration Sets by ID CS_6w2nn0p20d13_0
CS_8q4dbbxvu2ex_0
CS_8xaji6puuy6e_0
Data Objects
ColabFit ID DS_87r90ch9h5k7_0
Files colabfitspec.json

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