Data Analytics I: Overview and Structure Prediction¶
Tuesday, 14:30 – 18:30¶
Predicting energy differences between crystal structures: (Meta-)stability of octet-binary compounds¶
This tutorial shows how to find descriptive parameters (short formulas) that predict the crystal structure (here, rocksalt (RS), zincblende (ZB), CsCl, NiAs or CrB), using the example of octet binary compounds. It is based on the algorithm Sure Independence Screening followed by L0 minimization (SIS+L0), that enables to search for optimal descriptor by scanning huge feature spaces.
Hands-on Workshop Density-Functional Theory and Beyond: Compressed sensing for identifying descriptors¶
Fully fledged tutorial for understanding both the methodology and the data stream of the first tutorial.