3 papers
cond-mat.mtrl-sci2025
Autonomous thermodynamically informed database generation for machine-learned interatomic potentials and application to magnesium
Vincent G. Fletcher, Albert P. Bartók, Livia B. Pártay
We propose a novel approach for constructing training databases for Machine-Learned Interatomic Potential (MLIP) models, specifically designed to capture phase properties across a…
cond-mat.mtrl-sci2025
Adsorbate phase transitions on nanoclusters from nested sampling
Thanawitch Chatbipho, Ray Yang, Robert B. Wexler +1
Nested sampling was employed to investigate adsorption equilibria on the truncated-octahedral Lennard-Jones nanocluster LJ while systematically varying adsorbate-surface wel…
physics.comp-ph2025
BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques
Hubert J. Naguszewski, Livia B. Pártay, David Quigley +1
We present BraWl, a Fortran package implementing a range of conventional and enhanced sampling algorithms for exploration of the phase space of the Bragg-Williams model, facilitati…