457255 Comparing Molecules and Solids Across Structural and Alchemical Space
compounds is a critical step in the development of algorithms to classify
structures, search chemical space for better compounds and materials,
and drive the next generation of machine-learning algorithms for pre-
dicting the stability and properties of atomic systems. In recent years
several strategies have been designed [1-3] to compare atomic coor-
dination environments. In particular, the Smooth Overlap of Atomic
Positions has emerged as a natural framework to obtain translation, ro-
tation and permutation-invariant descriptors of atomic environments,
driven by the design of various classes of machine-learned inter-atomic
potentials. Here we will present few examples showcasing how one can
construct a Sketchmap[4-6] representation of databases of both molec-
ular and bulk structures, using (dis)similarity definitions based on such
local descriptors that can treat alchemical and structural complexity
within a unified framework.
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