# Navigating at Will on the Water Phase Diagram

## TL;DR

This paper introduces a new method using generalized coordinates and molecular dynamics to systematically explore water's complex phase diagram, including transitions among various phases and crystal nucleation, with potential applications to other materials.

## Contribution

It presents a novel approach to track phase transitions in water using topology-based coordinates, applicable to diverse structural phase changes in materials.

## Key findings

- Successfully mapped water's phase transitions including nucleation
- Method applicable to other materials' phase transitions
- Provides a framework for predicting kinetic pathways in polymorphic systems

## Abstract

Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in the topology of the interatomic network, we are able to systematically track transitions among liquid, amorphous and crystalline forms throughout the whole phase diagram of water, including the nucleation of crystals above and below the melting point. Our approach, based on molecular dynamics and enhanced sampling / free energy calculation techniques, is not specific to water and could be applied to very different structural phase transitions, paving the way towards the prediction of kinetic routes connecting polymorphic structures in a range of materials.