Limited Use Case

Automatic Differentiation of Interatomic Potentials with Phonons in Julia ADIP2.jl is an implementation in the Julia language for calculating the forces of atomic structures using the technique of automatic computer differentiation. This means there is no need for finite-differences or analytical equations to obtain the atomic forces. The forces can be used to calculate elastic and phonon (available in ADIP2.jl) properties of the given structures.

This is the same as pre-release v1.0-alpha.1 for ADIP2.jl which works on examples part of this release. Serious limitations still exist with regard to general use and portability. For example non-cubic structures still present issues.

Pre-release Limited Use Case

Automatic Differentiation of Interatomic Potentials with Phonons in Julia ADIP².jl is an implementation in the Julia language for calculating the forces of atomic structures using the technique of automatic computer differentiation. This means there is no need for finite-differences or analytical equations to obtain the atomic forces. The forces can be used to calculate elastic and phonon (available in ADIP².jl) properties of the given structures.

This is the pre-release for ADIP².jl which works on examples part of this release. Serious limitations still exist with regard to general use and portability. For example non-cubic structures still present issues.