Performant implementation of the atomic cluster expansion (PACE): Application tocopper and silicon
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https://zenodo.org/record/4734035
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资源简介：
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
创建时间：
2021-05-04
