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cond-mat.mtrl-sci2025
Active learning potentials for first-principles phase diagrams using replica-exchange nested sampling
Nico Unglert, Michael Ketter, Georg K. H. Madsen
Accurate prediction of materials phase diagrams from first principles remains a central challenge in computational materials science. Machine-learning interatomic potentials can pr…
cond-mat.mtrl-sci2023
Neural-Network Force Field Backed Nested Sampling: Study of the Silicon p-T Phase Diagram
N. Unglert, J. Carrete, L. B. Pártay +1
Nested sampling is a promising method for calculating phase diagrams of materials, however, the computational cost limits its applicability if ab-initio accuracy is required. In th…