3 papers
physics.comp-ph2026
A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids
Karel L. K. De Witte, Tom Braeckevelt, Massimo Bocus +2
Thermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmo…
cond-mat.mtrl-sci2025
Cluster-based machine learning potentials to describe disordered metal-organic frameworks up to the mesoscale
Pieter Dobbelaere, Sander Vandenhaute, Veronique Van Speybroeck
Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise…
physics.chem-ph2024
Rare Event Sampling using Smooth Basin Classification
Sander Vandenhaute, Tom Braeckevelt, Pieter Dobbelaere +2
The efficiency of atomic simulations of materials and molecules can rapidly deteriorate when large free energy barriers exist between local minima. We propose smooth basin classifi…