BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Foundation Models for Materials Chemistry - Professor Gábor Csany
 i\, University of Cambridge
DTSTART:20240214T143000Z
DTEND:20240214T153000Z
UID:TALK209503@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:A new computational task has been defined and solved over the 
 past 15 years for extended material systems: the analytic fitting of the B
 orn-Oppenheimer potential energy surface as a function of nuclear coordina
 tes under the assumption of medium-range interactions\, 5 ~ 10 Å.\nThe re
 sulting potentials are reactive\, many-body\, with evaluation costs that a
 re on the order of 0.1-10 ms/atom/cpucore (or about 1ms on a GPU for syste
 m sizes that fit into memory)\, and reach accuracies of a few meV/atom whe
 n trained specifically for a given system using iterative/active learning 
 methods. Perhaps the most surprising aspect has been the stability of mode
 ls trained on very diverse training sets across the periodic table. I will
  show the recently published MACE-MP-0 model that was trained on just 150\
 ,000 real and hypothetical inorganic crystals (90% of training set < 70 at
 oms)\, but is capable of stable molecular dynamics on any system tested so
  far without any extra data - including crystals\, liquids\, surfaces\, cl
 usters\, molecules\, and combinations of all of these. \n
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
END:VEVENT
END:VCALENDAR