Exascale-ready machine learning force fields

Caro, Miguel (Principal investigator)
Veit, Max (Project Member)
Zarrouk, Tigany (Project Member)
Muhli, Heikki (Project Member)
Kloppenburg, Jan (Project Member)
Hernandez Leon, Patricia (Project Member)

Acronym	ExaFF
Status	Finished
Effective start/end date	01/01/2022 → 31/12/2024

3 Article

Atom-wise formulation of the many-body dispersion problem for linear-scaling van der Waals corrections
Muhli, H., Ala-Nissila, T. & Caro, M. A., 3 Feb 2025, In: Physical Review B. 111, 5, p. 1-21 21 p., 054103.
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
File
2 Downloads (Pure)
Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide
El-Machachi, Z., Frantzov, D., Nijamudheen, A., Zarrouk, T., Caro, M. A. & Deringer, V. L., 20 Dec 2024, In: Angewandte Chemie - International Edition. 63, 52, 6 p., e202410088.
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
File
1 Citation (Scopus)

3 Downloads (Pure)
Cluster-based multidimensional scaling embedding tool for data visualization
Hernandez Leon, P. & Caro, M. A., 9 May 2024, In: Physica Scripta . 99, 6, 20 p., 066004.
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
File
1 Citation (Scopus)

22 Downloads (Pure)

General purpose Gaussian approximation potential for P with Hirshfeld volumes for vdW corrections
Muhli, H. (Creator) & Caro, M. A. (Creator), Zenodo, 30 Oct 2024
DOI: 10.5281/zenodo.14013796, https://zenodo.org/records/14013797
Dataset