123 citations · 131 across the 7 of their papers we have counts for
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Dispersion-corrected Machine Learning Potentials for 2D van der Waals Materials
Mikkel Ohm Sauer, Peder Meisner Lyngby, Kristian Sommer Thygesen
Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio…
Two-dimensional materials as ideal substrates for molecular quantum emitters
Haiyuan Wang, Nicolas Stenger, Peder Lyngby +3
The generation and manipulation of non-classical states of light is central to quantum technologies. Color centers in insulators have been extensively studied for single-photon gen…
Bayesian optimization of atomic structures with prior probabilities from universal interatomic potentials
Peder Lyngby, Casper Larsen, Karsten Wedel Jacobsen
The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often strug…
Ab initio property characterisation of thousands of previously unknown 2D materials
Peder Lyngby, Kristian Sommer Thygesen
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolay…
Hundreds of new, stable, one-dimensional materials from a generative machine learning model
Hadeel Moustafa, Peder Meisner Lyngby, Jens Jørgen Mortensen +2
We use a generative neural network model to create thousands of new, one-dimensional materials. The model is trained using 508 stable one-dimensional materials from the Computation…
Data-driven discovery of novel 2D materials by deep generative models
Peder Lyngby, Kristian Sommer Thygesen
Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery. Here we show that a crystal dif…
Exploring and machine learning structural instabilities in 2D materials
Simone Manti, Mark Kamper Svendsen, Nikolaj R. Knøsgaard +2
We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the eviden…