Background In the world of atomistic modeling with classical force fields, one is often given a force field defined by like interactions (e.g. argon-argon interactions). If one is working with a system involving multiple species, (e.g. argon + krypton), mixing rules are usually applied to derive ...

I am trying to use EAM calculator in ASE. I want to perform simulation box relaxation with EAM potential. The code is working fine with EMT but fails in EAM as stress property is not implemented with EAM calculator. Any suggestion to solve this problem? from ase.calculators.eam import EAM from as...