Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 41: Crystallization, Nucleation, Self Assembly II (joint session CPP/DY, organized by CPP)

CPP 41.6: Vortrag

Mittwoch, 9. März 2016, 17:45–18:00, H42

Comparing molecules and solids across structural and alchemical space — •Sandip De — Laboratory of Computational Science and Modelling, Institute of Materials, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

Evaluating the (dis)similarity of crystalline, disordered and molecular 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 predicting the stability and properties of atomic systems. In recent years several strategies have been designed [1-3] to compare atomic coordination environments. In particular, the Smooth Overlap of Atomic Positions has emerged as a natural framework to obtain translation, rotation 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 molecular and bulk structures, using (dis)similarity definitions based on such local descriptors that can treat alchemical and structural complexity within a unified framework.

[1] A. P. Bart ok, et al, Phys. Rev. B88, 054104(2013) [2] Ali Sadeghi et al, J. Chem. Phys. 139, 184118 (2013) [3] Sandip De et al, Phys. Rev. Lett. 112, 083401(2014) [4] G. A. Tribello et al,Proc. Acad. Natl. Sci. U.S.A. 109 5196 (2012) [5] M. Ceriotti et al, Proc. Acad. Natl. Sci. U.S.A. 108 13023 (2011) [6] M. Ceriotti et al, J. Chem. Theory Comput. 9 1521 (2013)