most citedAutomated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics

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cond-mat.mtrl-sci2025★ 1 cited

Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics

Ekaterina Spirande, Timofei Miryashkin, Andrei Kolmakov +1

Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anhar…

cond-mat.mtrl-sci2024

Accelerating Structure Prediction of Molecular Crystals using Actively Trained Moment Tensor Potential

Nikita Rybin, Ivan S. Novikov, Alexander Shapeev

Inspired by the recent success of machine-learned interatomic potentials for crystal structure prediction of the inorganic crystals, we present a methodology that exploits Moment T…