3 papers
cond-mat.soft2026
Topological origin of peak splitting in the structure factor of liquid water
Zoé Faure Beaulieu, Volker L. Deringer, Fausto Martelli
The splitting of the principal peak in the structure factor of liquid water is commonly interpreted as evidence of a competition between two distinct local environments. Here, we s…
physics.comp-ph2025
Distillation of atomistic foundation models across architectures and chemical domains
John L. A. Gardner, Daniel F. Thomas du Toit, Chiheb Ben Mahmoud +8
Machine-learned interatomic potentials have transformed computational research in the physical sciences. Recent atomistic `foundation' models have changed the field yet again: trai…
physics.comp-ph2025
Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks
Fabian L. Thiemann, Thiago Reschützegger, Massimiliano Esposito +3
Molecular dynamics (MD) simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most…