5 citations · 6 across the 4 of their papers we have counts for
6 papers
Reference-free certification of machine-learning interatomic potentials
Jonas Hänseroth, Christian Dreßler
Universal machine-learning interatomic potentials now reach held-out energy and force errors so small that they no longer predict how a model behaves in simulation. Here we show th…
Quantum nuclear and band-dispersion effects recover near-UV absorption in short-hydrogen-bonded organic crystals
Jonas Hänseroth, Max Großmann, Malte Grunert +4
Near-UV optical absorption is increasingly reported in hydrogen-bonded organic and biomolecular materials lacking aromatic or extended pi-conjugated chromophores, yet its microscop…
Revealing Hydroxide Ion Transport Mechanisms in Commercial Anion-Exchange Membranes at Nano-Scale from Machine-learned Interatomic Potential Simulations
Jonas Hänseroth, Muhammad Nawaz Qaisrani, Mostafa Moradi +2
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport…
Bridging Atomistic and Mesoscale Lithium Transport via Machine-Learned Force Fields and Markov State Models
Muhammad Nawaz Qaisrani, Christoph Kirsch, Aaron Flötotto +4
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare o…
Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio Accuracy
Jonas Hänseroth, Aaron Flötotto, Muhammad Nawaz Qaisrani +1
This work demonstrates that fine-tuning transforms foundational machine-learned interatomic potentials (MLIPs) to achieve consistent, near-ab initio accuracy across diverse archite…
Optimizing Machine Learning Potentials for Hydroxide Transport: Surprising Efficiency of Single-Concentration Training
Jonas Hänseroth, Christian Dreßler
We investigate the transferability of machine learning interatomic potentials across concentration variations in chemically similar systems, using aqueous potassium hydroxide solut…