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 Minnesota.

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.

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