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Molecular Simulation Volume 47, 2021 - Issue 2-3: DL_POLY 25th Anniversary
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Articles

A neural network interface for DL_POLY and its application to liquid water

Ivan Sukubaa Institute of Ion Physics and Applied Physics, University of Innsbruck, Innsbruck, Austria;b Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, Bratislava, SlovakiaView further author information
,
Lei Chena Institute of Ion Physics and Applied Physics, University of Innsbruck, Innsbruck, AustriaView further author information
,
Michael Probsta Institute of Ion Physics and Applied Physics, University of Innsbruck, Innsbruck, AustriaView further author information
&
Alexander Kaisera Institute of Ion Physics and Applied Physics, University of Innsbruck, Innsbruck, AustriaCorrespondence[email protected]
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Pages 113-118 | Received 25 Jan 2018, Accepted 12 Dec 2018, Published online: 27 Dec 2018

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Mária Lbadaoui-Darvas, Giovanni Garberoglio, Katerina S. Karadima, M. Natália D. S. Cordeiro, Athanasios Nenes & Satoshi Takahama. (2023) Molecular simulations of interfacial systems: challenges, applications and future perspectives. Molecular Simulation 49:12, pages 1229-1266.
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Hossein Mirhosseini, Hossein Tahmasbi, Sai Ram Kuchana, S. Alireza Ghasemi & Thomas D. Kühne. (2021) An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science 197, pages 110567.
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Punyaslok Pattnaik, Shampa Raghunathan, Tarun Kalluri, Prabhakar Bhimalapuram, C. V. Jawahar & U. Deva Priyakumar. (2020) Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations. The Journal of Physical Chemistry A 124:34, pages 6954-6967.
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Roger Rousseau, Vassiliki-Alexandra Glezakou & Annabella Selloni. (2020) Theoretical insights into the surface physics and chemistry of redox-active oxides. Nature Reviews Materials 5:6, pages 460-475.
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