arXiv Machine Learning By Jia Bi, Alin Marin Elena, Samuel Pinilla

Scalar-pathway fidelity improves physical accuracy in short-range equivariant interatomic potentials

Read the original on arXiv Machine Learning →

arXiv:2606. 15892v1 Announce Type: new Abstract: Accurate interatomic potentials enable molecular dynamics of materials, molecules, and interfaces beyond density-functional-theory length and time scales.

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arXiv Machine Learning
Aug 18

When do machine-learned exchange-correlation improvements inherit into density-functional tight binding?

arXiv:2608. 14875v1 Announce Type: cross Abstract: Machine-learned exchange-correlation functionals correct band gaps at near-semilocal cost, while density-functional tight binding reaches the $10^3$-$10^6$-atom regime; combining them assumes that a better parent yields a better parameterization, but we show it does not.

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HIP: Hessian Interatomic Potentials without derivatives

arXiv:2509.21624v4 Announce Type: replace Abstract: Molecular Hessians, the second derivatives of the potential energy, are fundamental to many workflows in computational chemistry. Usually, accurate...

By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik