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SUMMARY:Introducing ACEpotentials.jl - Dr Chuck Witt\, University of Cambr
 idge
DTSTART:20231030T140000Z
DTEND:20231030T143000Z
UID:TALK207715@talks.cam.ac.uk
CONTACT:Eszter Varga-Umbrich
DESCRIPTION:I will describe the theory and applications of ACEpotentials.j
 l\, a Julia-language software package for constructing interatomic potenti
 als from quantum mechanical reference data using the Atomic Cluster Expans
 ion (Drautz\, 2019). The Atomic Cluster Expansion latter provides a comple
 te description of atomic environments\, including invariance to overall tr
 anslation and rotation as well as permutation of like atoms\, the resultin
 g potentials are systematically improvable and data efficient. Furthermore
 \, the descriptor's expressiveness enables use of a linear model\, facilit
 ating rapid evaluation and straightforward application of Bayesian techniq
 ues for active learning.
LOCATION:Yusuf Hamied Department of Chemistry\, Pfizer Lecture Theatre\; Z
 oom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT
 09
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