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

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physics.chem-ph2017★ 305 cited

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

Michael Gastegger, Ludwig Schwiedrzik, Marius Bittermann +2

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 o…