The recent revolution in ML interatomic potentials has largely been driven by the development of open-source software packages. More efforts still are needed to make sure these approaches are widely useful to the community.
In our group, we create both specialised software to underpin our research programme, and user-friendly packages for downstream applications. To date, we have released the following software packages:
A software tool for the fully automated generation and benchmarking of ML-based interatomic potentials, built in collaboration with Janine George's group in Berlin.
A software package that provides an interface to ML-based potential fitting methods and allows for the automated optimisation of relevant hyperparameters.
