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physics.comp-ph2023
A set of moment tensor potentials for zirconium with increasing complexity
Yu Luo, Jason A. Meziere, German D. Samolyuk +3
Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small…
physics.comp-ph2014★ 2 cited
Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms
Laurent K Béland, Yuri Osetskiy, Roger Stoller +1
We present a comparison of the kinetic Activation-Relaxation Technique (k-ART) and the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly kinetic Mon…