36 citations · 55 across the 5 of their papers we have counts for
3 papers · 1 filter
NEP-CG and NEP-AACG: Efficient coarse-grained and multiscale all-atom-coarse-grained neuroevolution potentials
Zheyong Fan, Wenjun Zhang, Zhenhao Zhang +3
Machine-learned coarse-grained (CG) models often suffer from noisy training data, limiting their accuracy and transferability. We propose a method to generate low-noise training da…
qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
Zheyong Fan, Benrui Tang, Esmée Berger +13
Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time sim…
Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon
Haikuan Dong, Zheyong Fan, Libin Shi +2
Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo…