Metadata-Version: 2.1
Name: TUKAkit
Version: 0.0.2
Summary: Toolkit for evaluating crystal structures with the TUKA criteria
Home-page: https://github.com/Bin-Cao/TUKA-criteria
Author: Bin Cao
Author-email: binjacobcao@gmail.com
Maintainer: Bin Cao
Maintainer-email: binjacobcao@gmail.com
License: MIT License
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Requires-Python: >=3.6
Description-Content-Type: text/markdown



**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*](https://arxiv.org/pdf/2505.16379) and are supported by the open-source Python toolkit **TUKAkit**, which provides automated evaluation of candidate structures using these principles.
