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An accurate and transferable machine learning potential for carbon.
Rowe P, Deringer VL, Gasparotto P, Csányi G, Michaelides A. Rowe P, et al. Among authors: csanyi g. J Chem Phys. 2020 Jul 21;153(3):034702. doi: 10.1063/5.0005084. J Chem Phys. 2020. PMID: 32716159
The present work demonstrates the ability to combine, in the same ML model, the previously attained flexibility required for amorphous carbon [V. L. Deringer and G. Csanyi, Phys. Rev. B 95, 094203 (2017)] with the high numerical accuracy necessary for crystalline gr …
The present work demonstrates the ability to combine, in the same ML model, the previously attained flexibility required for amorphous carbo …
Mapping Materials and Molecules.
Cheng B, Griffiths RR, Wengert S, Kunkel C, Stenczel T, Zhu B, Deringer VL, Bernstein N, Margraf JT, Reuter K, Csanyi G. Cheng B, et al. Among authors: csanyi g. Acc Chem Res. 2020 Sep 15;53(9):1981-1991. doi: 10.1021/acs.accounts.0c00403. Epub 2020 Aug 14. Acc Chem Res. 2020. PMID: 32794697
Machine learning in chemical reaction space.
Stocker S, Csányi G, Reuter K, Margraf JT. Stocker S, et al. Among authors: csanyi g. Nat Commun. 2020 Oct 30;11(1):5505. doi: 10.1038/s41467-020-19267-x. Nat Commun. 2020. PMID: 33127879 Free PMC article.
Machine-learned acceleration for molecular dynamics in CASTEP.
Stenczel TK, El-Machachi Z, Liepuoniute G, Morrow JD, Bartók AP, Probert MIJ, Csányi G, Deringer VL. Stenczel TK, et al. Among authors: csanyi g. J Chem Phys. 2023 Jul 28;159(4):044803. doi: 10.1063/5.0155621. J Chem Phys. 2023. PMID: 37497818
154 results