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Introducing ACEpotentials.jl

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If you have a question about this talk, please contact Eszter Varga-Umbrich.

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I will describe the theory and applications of ACEpotentials.jl, a Julia-language software package for constructing interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (Drautz, 2019). The Atomic Cluster Expansion latter provides a complete description of atomic environments, including invariance to overall translation and rotation as well as permutation of like atoms, the resulting potentials are systematically improvable and data efficient. Furthermore, the descriptor’s expressiveness enables use of a linear model, facilitating rapid evaluation and straightforward application of Bayesian techniques for active learning.

This talk is part of the Lennard-Jones Centre series.

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