Add-ons for atomate2 and the software ecosystem¶
Applications¶
atomate2 contains, in its GitHub source, a set of applications that use the tools in atomate2 to build more focused workflows. It includes an example MOF screening pipeline. If you have developed a complex workflow which focuses on a specific class of materials/molecules, or may be less “generic” than the core atomate2 tools, this is a great space to contribute them!
Add-ons¶
Matgenix has kindly created an add-on template for atomate2. You can use this template to add a submodule with new code features for atomate2 without contributing back to the source code. This is a useful tool when developing a new set of workflows, or if your development work has access restrictions that might conflict with the open-source license of atomate2.
Some add-ons for atomate2 are:
An extension to LAMMPs from Matgenix. This feature set is currently being migrated into the core features of
atomate2.
Contributors are welcome to include their add-ons here!
atomate2 is an open-source code used worldwide and primarily supported by public funding. We strongly encourage those using atomate2 to eventually contribute their extensions / add-ons back to the main source of atomate2 if usage restrictions permit it.
Software ecosystem¶
Beyond add-ons, several software packages exist which build upon atomate2 workflows:
AtomisticSkills: General-purpose AI coding agents for atomistic research across materials science
Autoplex: Automatic Training Workflows for ML Interatomic Potentials
If you have developed a software package built on atomate2 in another way, feel free to open a PR to add it.