King's College London
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Simulation data for 'Investigating the quasi-liquid layer on ice surfaces: a comparison of order parameters'

posted on 2022-04-06, 14:08 authored by Jihong ShiJihong Shi, Matteo SalvalaglioMatteo Salvalaglio, Carla Molteni
Ice surfaces are characterized by pre-melted quasi-liquid layers (QLLs) which mediate both crystal growth processes and interactions with external agents. Understanding QLLs at the molecular level is necessary to unravel the mechanisms of ice crystal formation. Computational studies of the QLLs heavily rely on the accuracy of the methods employed for identifying the local molecular environment and arrangements, discriminating solid-like and liquid-like water molecules. We compared the results obtained using different order parameters to characterize the QLLs on hexagonal ice (Ih) and cubic ice (Ic) model surfaces investigated with molecular dynamics (MD) simulations (Surf_MD_data reported here) in a range of temperatures. To evaluate the threshold between distinguishing ice and water, we also performed MD simulations in the bulk systems of ice and water (Bulk_MD_data reported here). For the classification task, in addition to the traditional Steinhardt order parameters in different flavours, we select an entropy fingerprint and a deep learning neural networks approach (DeepIce), which are conceptually different methodologies.


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Tier 2 Hub in Materials and Molecular Modelling

Engineering and Physical Sciences Research Council

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Royal Society International Exchange Scheme 2013/R2

King's China Scholarship Council PhD studentship


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Collection method

Molecular dynamics simulations Analysis using PLUMED



Copyright owner

Molteni, Carla (King's College London); Jihong Shi (King's College London)