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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-sci2018★ 100 cited
Machine learning determination of atomic dynamics at grain boundaries
Tristan A. Sharp, Spencer L. Thomas, Ekin D. Cubuk +3
In polycrystalline materials, grain boundaries are sites of enhanced atomic motion, but the complexity of the atomic structures within a grain boundary network makes it difficult t…