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cond-mat.mtrl-sci2026
Flexible Cutoff Learning: Optimizing Machine Learning Potentials After Training
Rick Oerder, Jan Hamaekers
We introduce Flexible Cutoff Learning (FCL), a method for training machine learning interatomic potentials (MLIPs) whose cutoff radii can be adjusted after training. Unlike convent…
cond-mat.mtrl-sci2023
Feature-based prediction of properties of cross-linked epoxy polymers by molecular dynamics and machine learning techniques
Sindu B. S., Jan Hamaekers
Epoxy polymers are used in wide range of applications. The properties and performance of epoxy polymers depend upon various factors like the type of constituents and their proporti…
cond-mat.mtrl-sci2017★ 126 cited
ATK-ForceField: A New Generation Molecular Dynamics Software Package
Julian Schneider, Jan Hamaekers, Samuel T. Chill +5
ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python…