625 citations · 1.4k across the 11 of their papers we have counts for
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Exploring thermal expansion of carbon-based nanosheets by machine-learning interatomic potentials
Bohayra Mortazavi, Ali Rajabpour, Xiaoying Zhuang +2
Examination of thermal expansion of two-dimensional (2D) nanomaterials is a challenging theoretical task with either ab-initio or classical molecular dynamics simulations. In this…
Bayesian learning of thermodynamic integration and numerical convergence for accurate phase diagrams
V. Ladygin, I. Beniya, E. Makarov +1
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regress…
Free energy of (CoxMn1-x)3O4 mixed phases from machine-learning-enhanced ab initio calculations
Suzanne K. Wallace, Anton S. Bochkarev, Ambroise van Roekeghem +3
(CoxMn1-x)3O4 is a promising candidate material for solar thermochemical energy storage. A high-temperature model for this system would provide a valuable tool for evaluating its p…