Fig. 3: Demonstration of our unsupervised ML grain analysis method on large-scale MD simulations. | npj Computational Materials

Fig. 3: Demonstration of our unsupervised ML grain analysis method on large-scale MD simulations.

From: Machine learning enabled autonomous microstructural characterization in 3D samples

Fig. 3

Snapshots from a 2-million molecules simulation of polycrystalline ice performed using a CG model of water.23 The right side of each snapshot shows the hexagonal/cubic stacking disordered ice grains and their grain boundaries. Bottom left of each snapshot shows the result of the grain analysis, where individual grains are colored by their sizes.

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