Performant implementation of the atomic cluster expansion (PACE): Application tocopper and silicon
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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
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Zenodo创建时间：
2021-05-03
