Structure search for organic/inorganic interfaces
Active learning helps identify stable adsorption configurations of molecules at surfaces, and learn about the interface bonding and properties.
Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization
J. Järvi et al., Beilstein J. Nanotechnol. 11, 1577 (2020)
Bayesian inference of atomistic structure in functional materials
M. Todorovic et al., npj Comput. Mater. 5, 35 (2019)
Charge Transfer into Organic Thin Films: A Deeper Insight through Machine-Learning-Assisted Structure Search
A. T. Egger et al., Adv. Sci. 7, 15, 2000992 (2020)
Efficient modeling of organic adsorbates on oxygen-intercalated graphene on Ir(111)
J. Järvi et al., Phys. Rev. B 105, 195304 (2022)
