Number of items: 4.
Journal Article
Sun, Wenbo, Fan, Guozheng, van der Heide, Tammo, McSloy, Adam, Frauenheim, Thomas and Aradi, Bálint
(2023)
Machine learning enhanced DFTB method for periodic systems : learning from electronic density of states.
Journal of Chemical Theory and Computation, 19
(13).
pp. 3877-3888.
doi:10.1021/acs.jctc.3c00152
ISSN 1549-9618.
McSloy, Adam, Fan, G., Sun, W., Hölzer, C., Friede, M., Ehlert, S., Schütte, N-E., Grimme, S., Frauenheim, T. and Aradi, B.
(2023)
TBMaLT, a flexible toolkit for combining tight-binding and machine learning.
The Journal of Chemical Physics, 158
(3).
034801.
doi:10.1063/5.0132892
ISSN 0021-9606.
Zhang, Liwei, Onat, Berk, Dusson, Geneviève, McSloy, Adam, Anand, G., Maurer, Reinhard J., Ortner, Christoph and Kermode, James R.
(2022)
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models.
npj Computational Materials, 8
(1).
158.
doi:10.1038/s41524-022-00843-2
ISSN 2057-3960.
Gastegger, Michael, McSloy, Adam, Luya, Michael, Schütt, Kristof and Maurer, Reinhard J.
(2020)
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation.
Journal of Chemical Physics, 153
(4).
0444123.
doi:10.1063/5.0012911
ISSN 0021-9606.
This list was generated on Tue Apr 23 22:24:49 2024 BST.