Local information entropy functions as a general-purpose collective variable for metadynamics, enabling unsupervised discovery of metastable basins and transition pathways across molecular and condensed-phase systems.
P .et al.Lammps-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales.Computer Physics Communications271, 108171 (2022)
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Information Entropy is a General-Purpose Collective Variable for Enhanced Sampling
Local information entropy functions as a general-purpose collective variable for metadynamics, enabling unsupervised discovery of metastable basins and transition pathways across molecular and condensed-phase systems.