A Julian abstract interface for atomic structures.

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AtomsBase is an abstract interface for representation of atomic geometries in Julia. It aims to be a lightweight means of facilitating interoperability between various tools including ...

  • Chemical simulation engines:
  • Integration with third party-libraries:
    • ASEconvert.jl (integration with the Atomistic Simulation Environment)
  • I/O with standard file formats (.cif, .xyz, ...)
  • automatic differentiation and machine learning systems
  • numerical tools: sampling, integration schemes, etc.
  • visualization (e.g. plot recipes)

Currently, the design philosophy is to be as lightweight as possible with a small set of required function dispatches to make adopting the interface easy. We also provide a couple of standard flexible implementations of the interface that we envision to be broadly applicable. If features beyond these are required we encourage developers to open PRs or provide their own implementations. For more on how to use the package, see the documentation.

Packages using AtomsBase

The following (not all yet-registered) packages currently make use of AtomsBase: