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cesmix-mit / InteratomicPotentials.jl

Contains methods and types for a variety interatomic potentials.
MIT License
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Embedded Atom Method Potential #27

Open stefanbringuier opened 2 years ago

stefanbringuier commented 2 years ago

Scope

This pull request serves as an initial attempt to implement the EAM style potential within this package. In particular, the focus was on the formulation by Finnis and Sinclair to enable use in the composable workflows guide. This should be easily extendable towards tabulated/interpolated styles, if needed.

Tests/Support

At the moment, the function calls execute and interface with API.

The force balance appears correct, however, the expected energies (forces?) do not seem to be correct for the used parameter set. Additional review of implementation for correctness is needed and much appreciated.

stefanbringuier commented 2 years ago

Just following up with this pull request, was there any interest in merging this? If not I'll close. State seems to diverge/conflict with base.