BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:ML-MIX: A Package for Seamless Spatial Potential Mixing Inside LAM
 MPS - Fraser Birks\,  University of Warwick
DTSTART:20241021T130000Z
DTEND:20241021T133000Z
UID:TALK222892@talks.cam.ac.uk
CONTACT:Eszter Varga-Umbrich
DESCRIPTION:Quantum Mechanical/ Molecular Modelling (QM/MM) is a method th
 at has been used historically to great success to accelerate atomistic sim
 ulations\, with applications including fracture and dislocation motion. Th
 is technique relies on the idea that a system of interest can be partition
 ed into a local region which needs to be modelled accurately (QM) and a re
 mainder which can be modelled cheaply (MM)\, with a coupling scheme betwee
 n the two [1]. This idea naturally extends to modern machine-learned inter
 atomic potentials (MLIPs) – where expensive and cheap models can replace
  the QM and MM regions respectively. A benefit of using these flexible pot
 entials is that with the correct constraints during fitting\, properties l
 ike elastic constants can be perfectly matched between regions. This talk 
 will introduce ML-MIX\, a LAMMPS package created to track defects and mix 
 arbitrary potentials in an easy to use and efficient way. This method is d
 emonstrated through case-studies on atomic cluster expansion (ACE) and ult
 ra-fast (UF3) potentials [2\,3] where dynamic quantities of interest are r
 eproduced.\n[1] Kermode\, J.\, Albaret\, T.\, Sherman\, D.\, Bernstein\, N
 .\, Gumbsch\, P.\, Payne\, M. C.\, Csányi\, G. and De Vita\, A. (2008)\, 
 Low-speed fracture instabilities in a brittle crystal. Nature 455\, 1224
 –1227.\n[2] Drautz\, R. Atomic Cluster Expansion for Accurate and Transf
 erable Interatomic Potentials. Phys. Rev. B 2019\, 99 (1)\, 014104.\n[3] X
 ie\, S.R.\, Rupp\, M. & Hennig\, R.G. Ultra-fast interpretable machine-lea
 rning potentials. npj Comput Mater 9\, 162 (2023).
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
END:VEVENT
END:VCALENDAR