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first-principles force prediction

technology1 mentionslast seen Nov 11, 2026

Calculation of atomic forces using quantum mechanical methods.

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machine learning interatomic potentialdepends onfirst-principles force prediction90% confidence1 source

first-principles force prediction

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machine learning interatomic potentialdepends onfirst-principles force prediction

90% confidence1 supporting mentions

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preprintarXivNov 9, 2026Worse Forces Can Lead to Better Structures: Trajectory-Level Fine-Tuning of Machine Learning Interatomic Potentials
Machine learning interatomic potentials (MLIPs) are commonly trained and evaluated by their ability to reproduce first-principles energies and forces