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

15 Dec 2017Michael GasteggerLudwig SchwiedrzikMarius BittermannFlorian BerzsenyiPhilipp 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. The wACSFs are based on conventional atom-centered symmetry functions (ACSFs) but overcome the undesirable scaling of the latter with increasing number of different elements in a chemical system... (read more)

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