Similarity in atomic structures: searching chemical space and fitting potentials
by
Albert P. Bartók(Cambridge University)
→
Europe/Stockholm
FB41
FB41
Description
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.