DeepIce: a Deep Neural Network Approach to Identify Ice and Water Molecules

Maxwell Fulford, Matteo Salvalaglio, Carla Molteni

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)
249 Downloads (Pure)

Abstract

Computer simulation studies of multiphase systems rely on the accurate identification of local molecular structures and arrangements in order to extract useful insights. Local order parameters, such as Steinhardt parameters, are widely used for this identification task; however, the parameters are often tailored to specific local structural geometries and generalize poorly to new structures and distorted or undercoordinated bonding environments. Motivated by the desire to simplify the process and improve the accuracy, we introduce DeepIce, a novel deep neural network designed to identify ice and water molecules, which can be generalized to new structures where multiple bonding environments are present. DeepIce demonstrates that the characteristics of a crystalline or liquid molecule can be classified using as input simply the Cartesian coordinates of the nearest neighbors without compromising the accuracy. The network is flexible and capable of inferring rotational invariance and produces a high predictive accuracy compared to the Steinhardt approach, the tetrahedral order parameter and polyhedral template matching in the detection of the phase of molecules in premelted ice surfaces.
Original languageEnglish
Pages (from-to)2141-2149
Number of pages9
JournalJOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume59
Issue number5
Early online date15 Mar 2019
DOIs
Publication statusPublished - 28 May 2019

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