InteratomicBasisPotentials

Package that provides add-ons to the InteratomicPotentials.jl package for interatomic potentials that are defined using basis functions, in particular we support the Spectral Neighbor Analysis Potential (SNAP) (Thompson, 2015) and the Atomic Cluster Expansion (ACE) (Drautz, 2019). Defines an API for abstract interatomic potentials (currently supporting 2-body interactions) and the atomic configuration interface defined by AtomsBase.jl.

Developed as part of the CESMIX Julia package suite. See also ComposableWorkflows, InteratomicPotentials.jl, and PotentialLearning.jl.

Conventions

The unit convention throughout the package and other packages in the CESMIX Julia Suite is to assume all unspecified units to be atomic units as defined in the UnitfulAtomic.jl package. All exposed interfaces should allow for numeric or unitful input. For clarity's sake, it is strongly recommended that user code utilize Unitful wherever possible. Internally, InteratomicPotentials.jl will automatically convert these quantities to be compatible without a significant performance penalty.

Next Steps

If you would like to use the InteratomicPotentials suite in a molecular dynamics simulator, see Atomistic.jl. There, you will learn more about how the abstract classes provided in the present package can be used in conjuction with the Atomistic API and a variety of MD simulators.

If you would like to fit your potential parameters to data, see our project at PotentialLearning.jl, a work in progress, that aims to provide support for a variety of learning and inference tasks.

References

Thompson, A.P., et al.: Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials, Journal of Computational Physics, 285, 2015. Drautz, R.: Atomic cluster expansion for accurate and transferable interatomic potentials. Phys. Rev. B Condens. Matter. 99, 014104 (2019).