wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

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)...

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Bibliographic Details
Published in:The Journal of chemical physics 2018-06, Vol.148 (24), p.241709
Main Authors: Gastegger, M., Schwiedrzik, L., Bittermann, M., Berzsenyi, F., Marquetand, P.
Format: Article
Language:English
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