2 papers
cond-mat.mtrl-sci2026
MLIP-MC: A Framework for Adsorption Simulations using Machine-Learned Interatomic Potentials
Connor W. Edwards, Fengxu Yang, Konstantin Stracke +1
Grand canonical Monte Carlo (GCMC) simulations are essential for screening metal-organic frameworks (MOFs) for gas adsorption, yet their accuracy is limited by underlying interatom…
cond-mat.mtrl-sci2025
Evaluating Mechanical Property Prediction across Material Classes using Molecular Dynamics Simulations with Universal Machine-Learned Interatomic Potentials
Konstantin Stracke, Connor W. Edwards, Jack D. Evans
We assess the accuracy of six universal machine-learned interatomic potentials (MLIPs) for predicting the temperature and pressure response of materials by molecular dynamics simul…