Similarity in atomic structures: searching chemical space and fitting potentials

by Albert P. Bartók (Cambridge University)

Wednesday 4 May 2016, 15:00 → 16:00 Europe/Stockholm

FB41

I will describe how local atomic structures might be compared quantitatively and automatically using the Smooth Overlap of Atomic Positions kernel, and show how this tool can be used to fit potential energy surfaces based on quantum mechanical data. I will also discuss our recent development, the REMatch kernel, which combines local atomic descriptors to measure the similarity of molecules and bulk structures.