Atomistic.jl

Package that provides an integrated workflow for molecular dynamics (MD) simulations. Defines an API for MD simulations that is compatible with the interatomic potential interface defined by InteratomicPotentials.jl 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, Atomistic.jl will automatically convert these quantities to be compatible without a significant performance penalty.

Next Steps

If you want to integrate an existing MD code with the Atomistic API, see Implementing the Atomistic API. If you want to use a code that is already integrated with Atomistic to run MD simulations, see Using Atomistic-Compatible Packages. If you want to see the full API reference (for Atomistic API and other types and functions exported by the package), see API Reference.