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machine-learning-accelerated ab initio molecular dynamics

technology1 mentionslast seen Nov 13, 2026

Computational method for revealing temperature-dependent structural distortions.

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machine-learning-accelerated ab initio molecular dynamicsimplementsnegative thermal expansion85% confidence1 source

machine-learning-accelerated ab initio molecular dynamics

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machine-learning-accelerated ab initio molecular dynamicsimplementsnegative thermal expansion

85% confidence1 supporting mentions

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preprintarXivNov 11, 2026A Hierarchical Harmonic-to-Anharmonic Framework for ab initio Screening and Mechanistic Analysis of Negative Thermal Expansion in ZrV2O7
machine-learning-accelerated ab initio molecular dynamics (ML-MD) further reveals temperature-dependent structural distortions that drive the lattice contraction