Dataset

GST_GAP_22_extended



Download Dataset XYZ file

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
Elements Ge (23.54%)
Sb (21.81%)
Te (54.65%)
Number of Data Objects 2,914
Number of Configurations 2,916
Number of Atoms 399,247
Links https://doi.org/10.1038/s41928-023-01030-x
https://doi.org/10.5281/zenodo.8208202
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_efcq7a0h6z5w_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.