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physics.chem-ph2026★ 1 cited
How reproducible are first-principles simulations of liquid water?
Niamh ONeill, Benjamin X. Shi, William J. Baldwin +5
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with f…
physics.chem-ph2026
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
Nima Karimitari, Jacob Clary, Derek Vigil-Fowler +3
Once trained, machine-learned interatomic potentials (MLIPs) provide a fast and accurate way to study catalytic reaction pathways, but their performance strongly depends on the tra…