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20162026
most citedMachine Learning Unifies the Modelling of Materials and Molecules

781 citations · 1.6k across the 27 of their papers we have counts for

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physics.comp-ph2022

A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defects

Yangshuai Wang, James R. Kermode, Christoph Ortner +1

Hybrid quantum/molecular mechanics (QM/MM) models play a pivotal role in molecular simulations. These models provide a balance between accuracy, surpassing pure MM models, and comp…