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cond-mat.mtrl-sci2024★ 1 cited
Force field optimization by end-to-end differentiable atomistic simulation
Abhijeet S. Gangan, Samuel S. Schoenholz, Ekin Dogus Cubuk +2
The accuracy of atomistic simulations depends on the precision of force fields. Traditional numerical methods often struggle to optimize the empirical force field parameters for re…
cond-mat.mtrl-sci2024
Accurate Description of Ion Migration in Solid-State Ion Conductors from Machine-Learning Molecular Dynamics
Takeru Miyagawa, Namita Krishnan, Manuel Grumet +3
Solid-state ion conductors (SSICs) have emerged as a promising material class for electrochemical storage devices and novel compounds of this kind are continuously being discovered…