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19992023
most citedOn-the-fly machine learning force field generation: Application to melting points

688 citations · 7.1k across the 80 of their papers we have counts for

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cond-mat1999★ 269 cited

Structure and Dynamics of Liquid Iron under Earth's Core Conditions

D. Alfe`, G. Kresse, M. J. Gillan

First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynam…