Really happy with our joint #compchem #MachineLearning work, where we find all building blocks of ice in liquid water. Was a pleasure to work with Tomeu, Edgar, and Bingqing!
Our study highlights how to use agnostic, data-driven approaches to reveal structural similarities between the liquid and 54 diverse ice phases. We further rationalize the transferability of water models between phases.
Nat Commun 11, 5757 (2020)
Link to our behind-the-scenes blog post.
Liquid water within ice
