646 citations · 770 across the 5 of their papers we have counts for
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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…
Exploring librational pathways with on-the-fly machine-learning force fields: Methylammonium molecules in MAPbX (X=I, Br, Cl) perovskites
Menno Bokdam, Jonathan Lahnsteiner, D. D. Sarma
Two seemingly similar crystal structures of the low-temperature (~100 K) MAPbX (X=I,Br,Cl) perovskites, but with different relative Methylammonium (MA) ordering, have appeared…
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…
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…
The Finite Temperature Structure of the MAPbI3 Perovskite: Comparing Density Functional Approximations and Force Fields to Experiment
Jonathan Lahnsteiner, Georg Kresse, Jurn Heinen +1
Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that…
Assessing density functionals using many body theory for hybrid perovskites
Menno Bokdam, Jonathan Lahnsteiner, Benjamin Ramberger +2
Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random ph…