TUKAkit 0.0.2

Toolkit for evaluating crystal structures with the TUKA criteria

TUKA is a set of criteria designed to evaluate the stability and novelty of crystal structures in the context of AI-driven materials discovery. A crystal is classified as TUKA-stable if it satisfies three core aspects:

1. Thermodynamic feasibility (negative formation energy and close to the convex hull),
2. Uniqueness (novel structure compared to known materials), and
3. Kinetic stability (stable phonon spectrum).

The TUKA criteria were introduced in the survey Materials Generation in the Era of Artificial Intelligence and are supported by the open-source Python toolkit TUKAkit, which provides automated evaluation of candidate structures using these principles.