ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials

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Abstract
ArcaNN is a comprehensive framework that employs concurrent learning to generate training datasets for reactive MLIPs in the condensed phase.
Funding Information
  • H2020 European Research Council (757111)
  • Agence Nationale de la Recherche (ANR-10-IDEX-0001-02PSL)
  • Université de Recherche Paris Sciences et Lettres

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