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

646 citations · 1.7k across the 20 of their papers we have counts for

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cond-mat.mtrl-sci2019★ 23 cited

Long-range order imposed by short-range interactions in methylammonium lead iodide: Comparing point-dipole models to machine-learning force fields

Jonathan Lahnsteiner, Ryosuke Jinnouchi, Menno Bokdam

The crystal structure of the MAPbI hybrid perovskite forms an intricate electrostatic puzzle with different ordering patterns of the MA molecules at elevated temperatures. For…

cond-mat.mtrl-sci2019★ 646 cited

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

Ryosuke Jinnouchi, Jonathan Lahnsteiner, Ferenc Karsai +2

Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding ye…