Yuxing Zhou,
Wei Zhang,
Evan Ma,
Volker L. Deringer,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
The main training dataset for GST_GAP_22, calculated using the PBEsol functional. 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.