An information-theoretic collective variable for configurational entropy

2026/01/01 by Ashley Z. Guo, Kaelyn Chang, Nicholas J. Corrente
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Configuration entropy #Entropy (arrow of time) #Joint quantum entropy #Machine Learning in Materials Science #Principle of maximum entropy #Probability density function #Surface Chemistry and Catalysis #Variable (mathematics) #cond-mat.mtrl-sci #cond-mat.soft #cond-mat.stat-mech #physics.chem-ph

paper · pdf · doi:10.1039/d6me00083e

openalex publication_date 2026/01/01 · openalex created_date 2026/07/17 · openalex updated_date 2026/08/05

Abstract

Lossless data compression measures structural order in molecular simulations. The computable information density captures transitions in LJ melting, binary demixing, polymer condensation, and amorphous carbons without system-specific tuning.

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