High-Dimensional Fluctuations in Liquid Water: Combining Chemical Intuition with Unsupervised Learning
High-Dimensional Fluctuations in Liquid Water: Combining Chemical Intuition with Unsupervised Learning
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an empirical water model. A battery of state-of-the-art unsupervised data-science techniques are used to characterize the free-energy …