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physics.comp-ph2020★ 5 cited
Extracting ice phases from liquid water: why a machine-learning water model generalizes so well
Bartomeu Monserrat, Jan Gerit Brandenburg, Edgar A. Engel +1
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that…
physics.comp-ph2020★ 36 cited
Computing the heat conductivity of fluids from density fluctuations
Bingqing Cheng, Daan Frenkel
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the…