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:
- Thermodynamic feasibility (negative formation energy and close to the convex hull),
- Uniqueness (novel structure compared to known materials), and
- 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.
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Release files for TUKAkit 0.0.2
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Source distribution (sdist)
| File | Size | Uploaded | |
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| TUKAkit-0.0.2.tar.gz | 10.3 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| TUKAkit-0.0.2-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 22.5 kB
Release files / TUKAkit-0.0.2.tar.gz
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| Size | 10.3 kB |
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Release files / TUKAkit-0.0.2-py3-none-any.whl
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| Size | 12.2 kB |
| Tags | Python 3 |
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