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Name GST_GAP_22_extended
Extended ID GST_GAP_22_extended_ZhouZhangMaDeringer__DS_efcq7a0h6z5w_0
Description The extended training dataset for GST_GAP_22, calculated using the PBEsol functional. New configurations, simulated under external electric fields, were labelled with DFT and added to the original reference database GST-GAP-22 contains configurations of phase-change materials on the quasi-binary GeTe-Sb2Te3 (GST) line of chemical compositions. Data was used for training a machine learning interatomic potential to simulate a range of germanium-antimony-tellurium compositions under realistic device conditions.
Authors Yuxing Zhou
Wei Zhang
Evan Ma
Volker L. Deringer
DOI 10.60732/37c76fa8

Cite as: Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. "GST GAP 22 extended." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Ge (23.54%)
Sb (21.81%)
Te (54.65%)
Number of Data Objects 2,916
Number of Configurations 2,916
Number of Atoms 399,247
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_efcq7a0h6z5w_0
Files colabfitspec.json

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