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VERSION:2.0
PRODID:-//University of Liverpool Computer Science Seminar System//v2//EN
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DTSTAMP:20260922T132541Z
UID:Seminar-MIF-1368@lxserverM.csc.liv.ac.uk
ORGANIZER:CN=Othon Michail:MAILTO:Othon.Michail@liverpool.ac.uk
DTSTART:20200710T133000
DTEND:20200710T143000
SUMMARY:MIF Series
DESCRIPTION:Marco Mosca: Distance-based isometry invariants of crystals.\n\nThe talk will consider the isometry classification of periodic sets motivated by the Crystal Structure Prediction. A periodic sets of points models any solid crystalline material (a crystal) and represents any atom or a molecular centre by a zero-sized point. Since most crystals are rigid bodies, the natural equivalence on periodic sets is a rigid motion (a composition of translations and rotations) or an isometry, which preserves distances between points. Traditionally crystals were distinguished by discrete invariants such as symmetry groups that are unstable under atomic vibrations. However, large datasets of simulated crystals contain too many nearly identical crystals obtained as slightly different approximations to local minima of an energy function. The new distance-based isometry invariants are provably stable under noise. The experiments on the T2 dataset from the 2017 Nature paper show that the new invariants distinguish simulated crystals better than past tools and can automatically match experimental crystals to their closest simulated versions.\n\nhttps://www.csc.liv.ac.uk/research/seminars/abstract.php?id=1368
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