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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-ph2018★ 13 cited
A robust algorithm for -point grid generation and symmetry reduction
Gus L. W. Hart, Jeremy J. Jorgensen, Wiley S. Morgan +1
We develop an algorithm for i) computing generalized regular -point grids, ii) reducing the grids to their symmetrically distinct points, and iii) mapping the reduced grid point…