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VERSION:2.0
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X-WR-CALNAME:PQI Seminar: Gus Hart\, Brigham Young University 
X-WR-TIMEZONE:Eastern Time (US & Canada)
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DTSTAMP:20260608T050620Z
UID:tag:localist.com\,2008:EventInstance_37723174556908
DTSTART:20210910T161500Z
DTEND:20210910T171500Z
DESCRIPTION:Title: Building Useful Machine-Learned Interatomic Potentials\n
 Abstract: Interatomic Potentials have long been used for atomistic modelin
 g where the interesting questions are out of reach by first-principles app
 roaches. Traditional empirical potentials are typically fitted to experime
 ntal data. They typically have poor general accuracy but are physically we
 ll-behaved. On the other hand\, machine-learned interatomic potentials are
  far more expressive than physically motivated interatomic potentials like
  Lennard-Jones\, Stillinger-Weber\, Embedded Atom Potentials\, etc.\, but 
 they are also more likely to be completely wrong outside of the training d
 omain\, are more difficult to train reliably\, and are computationally exp
 ensive. We have developed MLIPs for the Hf-Ni-Ti shape memory alloy. We sh
 are cautionary tales\, best practices for generating training sets\, and d
 emonstrate how community tools make for "easy entry" to realistic thermody
 namic modeling with these potentials
LOCATION:100 Porter Hall
SUMMARY:PQI Seminar: Gus Hart\, Brigham Young University 
URL;VALUE=URI:https://calendar.pitt.edu/event/pqi_seminar_gus_hart_brigham_
 young_university
CATEGORIES:Lectures\, Symposia\, Etc.
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