8 papers
Dynamic Ensembles of Phosphine-Stabilized Gold Nanoclusters
Caitlin A. McCandler, Disha Sanwal, Jutta Rogal
Atomically precise phosphine-stabilized gold nanoclusters are commonly characterized by single-crystal X-ray diffraction, yet the extent to which these static structures represent…
A Distributional Framework for Generative Modeling of Molecular Crystals
Michael Kilgour, Alex Dong, Mark E. Tuckerman +1
Molecular crystals are a highly polymorphic class of materials, with a single molecule commonly crystallizing via multiple packing patterns, making structure and property predictio…
MolCryst-MLIPs: A Machine-Learned Interatomic Potentials Database for Molecular Crystals
Adam Lahouari, Shen Ai, Jihye Han +16
We present an open Molecular Crystal (MC) database of Machine-Learned Interatomic Potentials (MLIP) called MolCryst-MLIPs. The first release comprises fine-tuned MACE models for ni…
Estimating Solvation Free Energies with Boltzmann Generators
Maximilian Schebek, Nikolas M. Froböse, Bettina G. Keller +1
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to en…
Boltzmann Generators for Condensed Matter via Riemannian Flow Matching
Emil Hoffmann, Maximilian Schebek, Leon Klein +2
Sampling equilibrium distributions is fundamental to statistical mechanics. While flow matching has emerged as scalable state-of-the-art paradigm for generative modeling, its poten…
Assessing generative modeling approaches for free energy estimates in condensed matter
Maximilian Schebek, Jiajun He, Emil Hoffmann +3
The accurate estimation of free energy differences between two states is a long-standing challenge in molecular simulations. Traditional approaches generally rely on sampling multi…