colabfit-tools is a package for constructing, manipulating, and
exploring datasets for data-driven interatomic potentials. This package is part
of the ColabFit project at the University of
Despite the rapidly increasing popularity of data-driven interatomic potentials (DDIPs), training data for these models have historically been difficult to obtain and work with. Datasets are often stored in internally-developed formats, insufficiently documented, and not made readily available to the public.
colabfit-tools aims to address these problems by defining a standard
method for representing DDIP training datasets programatically, and providing
software tools for manipulating and sharing these representations.
- Getting started