Published May 3, 2021
| Version v1
Dataset
Open
Performant implementation of the atomic cluster expansion (PACE): Application tocopper and silicon
Contributors
- 1. Engineering Laboratory, University of Cambridge, Cambridge, UK
- 2. ICAMS, Ruhr-University Bochum, Bochum, Germany
- 3. Center for Computing Research, Sandia National Laboratories, Albuquerque, New Mexico, USA
- 4. Department of Mathematics, University of British Columbia, Vancouver, BC, Canada
Description
This collection contains files associated with npj Comp.Mat. "Performant implementation of the atomic cluster expansion (PACE): Application tocopper and silicon" (2021) paper:
- ACE potentials for copper
- Copper DFT-PBE dataset computed with FHI-aims and that was used for fitting Atomic Cluster Expansion potential for copper.
- Jupyter notebook for Copper dataset overview
- ACE potentials for silicon