Browsing by Author "Batzner, Simon"

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    • A Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended Systems 

      Batzner, Simon; Molinari, Nicola; Kozinsky, Boris; Mailoa, Jonathan; Kornbluth, Mordechai; Samsonidze, Georgy; Lam, Stephen; Vandermause, Jonathan; Ablitt, Chris (Springer Science and Business Media LLC, 2019-09-30)
      Neural network force field (NNFF) is a method for performing regression on atomic structure–force relationships, bypassing the expensive quantum mechanics calculations that prevent the execution of long ab initio quality ...