WACSF - Weighted Atom-Centered Symmetry Functions as Descriptors in Machine Learning Potentials

no code implementations • 15 Dec 2017 • Michael Gastegger, Ludwig Schwiedrzik, Marius Bittermann, Florian Berzsenyi, Philipp Marquetand

We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning.

BIG-bench Machine Learning