ACEpotentials.jl facilitates the creation and use of atomic cluster expansion (ACE) interatomic potentials. See the documentation for installation instructions, tutorials, and more.
- Version 0.6.x uses
ACE1.jlas a backend. It is mature and suitable for linear models with few species. This is not longer actively developed, but critical bugfixes can still be provided. [docs-v0.6] - Version 0.7.x is reserved
- Version 0.8.x and onwards provides a new and much more flexible implementation, and integrates with the AtomsBase ecosystem. Most but not all features from 0.6.x have been ported to this re-implementation. Usability should be the same or improved for most end-users. For developers this provides a much more flexible framework for experimentation. [docs-v0.8]
- Install Julia 1.10
- Create new folder a.g.
acetutorial; Open a shell - Create a new project in
acetutorialand installACEpotentials.jl
julia --project=.
]
registry add https://github.com/ACEsuit/ACEregistry
add ACEpotentials
- Install the Julia tutorials (this installs two Jupyter notebook tutorials)
using ACEpotentials
ACEpotentials.copy_tutorial()- Work through the tutorials.
