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cs.LG2025★ 1 cited
MXtalTools: A Toolkit for Machine Learning on Molecular Crystals
Michael Kilgour, Mark E. Tuckerman, Jutta Rogal
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools…
cond-mat.mtrl-sci2025★ 4 cited
Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Dataset Generation for Training Machine-Learned Interatomic Potentials
Adam Lahouari, Jutta Rogal, Mark E. Tuckerman
Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at m…