most citedPerformant implementation of the atomic cluster expansion (PACE): Application to copper and silicon

11 citations · 11 across the 1 of their papers we have counts for

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cond-mat.mtrl-sci2021★ 11 cited

Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon

Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev +8

The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant…