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Inorganic Chemistry

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Materials Science

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Theoretical and Computational Chemistry

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Machine Learning Interatomic Potentials

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2 results in Keywords: Machine Learning Interatomic Potentials

Materials Science

Shadow Molecular Dynamics with a Machine Learned Flexible Charge Potential

Cheng-Han Li, Mehmet Cagri Kaymak, Maksim Kulichenko, Nicholas Lubbers, Benjamin Nebgen, Sergei Tretiak, Joshua Finkelstein, Daniel Tabor, Anders Niklasson

Version 1 posted 16 January 2025

232

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Inorganic Chemistry

CrySPR: A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning interatomic potentials

Wei Nong, Ruiming Zhu, Kedar Hippalgaonkar

Version 1 posted 08 August 2024

306

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