On-the-fly machine learning of atomic potential in density functional theory structure optimization TL Jacobsen, MS Jørgensen, B Hammer
Physical review letters 120 (2), 026102, 2018
143 2018 Exploration versus exploitation in global atomistic structure optimization MS Jørgensen, UF Larsen, KW Jacobsen, B Hammer
The Journal of Physical Chemistry A 122 (5), 1504-1509, 2018
75 2018 Atomic energies from a convolutional neural network X Chen, MS Jørgensen, J Li, B Hammer
Journal of chemical theory and computation 14 (7), 3933-3942, 2018
69 2018 Combining evolutionary algorithms with clustering toward rational global structure optimization at the atomic scale MS Jørgensen, MN Groves, B Hammer
Journal of Chemical Theory and Computation 13 (3), 1486-1493, 2017
61 2017 Atomistic structure learning MS Jørgensen, HL Mortensen, SA Meldgaard, EL Kolsbjerg, TL Jacobsen, ...
The Journal of Chemical Physics 151 (5), 2019
46 2019 Accelerating atomic structure search with cluster regularization KH Sørensen, MS Jørgensen, A Bruix, B Hammer
The Journal of Chemical Physics 148 (24), 2018
33 2018 Structure of the LR Merte, MS Jørgensen, K Pussi, J Gustafson, M Shipilin, A Schaefer, ...
Physical review letters 119 (9), 096102, 2017
31 2017 Structure prediction of surface reconstructions by deep reinforcement learning SA Meldgaard, HL Mortensen, MS Jørgensen, B Hammer
Journal of Physics: Condensed Matter 32 (40), 404005, 2020
29 2020 