CASTEP-USER: Predictive materials modelling for experimental scientists

Hasnip, Philip James (Principal investigator)
Byrne, Peter John Phares (Co-investigator)
Probert, Matt (Co-investigator)

Physics

Project: Research project (funded) › Research

Status	Active
Effective start/end date	1/06/22 → 31/12/25

Funding

EPSRC: £434,944.80

1 Article

Machine-learned acceleration for molecular dynamics in CASTEP
Stenczel, T., El-Machachi, Z., Liepuoniute, G., Morrow, J., Bartók, A., Probert, M., Csányi, G. & Deringer, V., 27 Jul 2023, In: Journal of Chemical Physics. 159, 12 p., 044803.
Research output: Contribution to journal › Article › peer-review

Open Access
File

Input files for Li-Al-B
Hussain, M. (Creator), Donaldson, S. (Creator), Karaca, E. (Creator), Byrne, P. J. P. (Creator), Hasnip, P. J. (Creator) & Probert, M. (Creator), University of York, 1 Jul 2024
DOI: 10.15124/f7a8d4f7-2f7b-4992-a84d-3dbeec36b995
Dataset