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DTSTART;TZID=Europe/Stockholm:20240604T163000
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UID:submissions.pasc-conference.org_PASC24_sess109_msa135@linklings.com
SUMMARY:Atomic Cluster Expansion Force Fields in Julia
DESCRIPTION:Minisymposium\n\nWilliam C. Witt (University of Cambridge)\n\n
 This talk will introduce Julia-language tools for generating interatomic p
 otentials from quantum mechanical reference data using the Atomic Cluster 
 Expansion (ACE). The  ACE construction provides a complete description of 
 atomic environments, including invariance to overall translation and rotat
 ion as well as permutation of like atoms, making the resulting potentials 
 systematically improvable and data efficient. The presentation will includ
 e demonstration of active learning strategies, as well as example applicat
 ions.\n\nDomain: Chemistry and Materials, Computational Methods and Applie
 d Mathematics\n\nSession Chair: Michael Herbst (EPFL)
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