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20162025
most citedPhase transitions of hybrid perovskites simulated by machine-learning force fields trained on-the-fly with Bayesian inference

646 citations · 945 across the 9 of their papers we have counts for

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cond-mat.mtrl-sci2025

Equivariant machine learning of Electric Field Gradients -- Predicting the quadrupolar coupling constant in the MAPbI phase transition

Bernhard Schmiedmayer, J. W. Wolffs, Gilles A. de Wijs +3

We present a strategy combining machine learning and first-principles calculations to achieve highly accurate nuclear quadrupolar coupling constant predictions. Our approach employ…