Comparison between interpotential filesa and openkim potential files

OpenKIM
1

Hello Everyone,

I would like to Thank the OpenKim Team for the work that is being done on Kim potentials files, Thanks!

However, very recently I conducted a research simulation on pure aluminium particles while using both eam potential files and the Universal Lennard Jones potential files and results that were very much different, Could anyone explain to me why the results were different and what to do to get the same / similar results

Codebase for Aluminium simulation with EAM potential files (final-year-project/al-tensile deformation at master · Monarene/final-year-project · GitHub)
Results for or Aluminium simulation with EAM potential files (al_pure_tension - Google Sheets)

Codebase for Aluminium simulation with Kim Universal potential files (final-year-project/al-tensile-deformation-kim at master · Monarene/final-year-project · GitHub)
Results for Aluminium simulation with Kim Universal potential files (al_pure_tension_kim - Google Sheets)

Thanks for youe help

2

Hi Michael,

Is there a reason you expect these models to give the same results? I would assume they’d give significantly different results for just about any calculation you’re doing apart from maybe the EAM models giving similar values for some basic ground state properties of Al.

Dan