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physics.comp-ph2019★ 27 cited
Regularised Atomic Body-Ordered Permutation-Invariant Polynomials for the Construction of Interatomic Potentials
Cas van der Oord, Geneviève Dusson, Gabor Csanyi +1
We investigate the use of invariant polynomials in the construction of data-driven interatomic potentials for material systems. The "atomic body-ordered permutation-invariant polyn…
physics.comp-ph2018
A preconditioning scheme for Minimum Energy Path finding methods
Stela Makri, Christoph Ortner, James R. Kermode
Popular methods for identifying transition paths between energy minima, such as the nudged elastic band and string methods, typically do not incorporate potential energy curvature…