no code implementations • 12 Jan 2021 • Felix Musil, Andrea Grisafi, Albert P. Bartók, Christoph Ortner, Gábor Csányi, Michele Ceriotti
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian coordinates of the atoms into a suitable representation.
Chemical Physics
1 code implementation • 28 Dec 2015 • Sandip De, Albert P. Bartók, Gábor Csányi, Michele Ceriotti
For instance, a structural similarity metric is crucial for classifying structures, searching chemical space for better compounds and materials, and driving the next generation of machine-learning techniques for predicting the stability and properties of molecules and materials.
Materials Science Chemical Physics
2 code implementations • 14 Sep 2012 • Albert P. Bartók, Risi Kondor, Gábor Csányi
We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces.
Computational Physics Materials Science
