USPEX (Universal Structure Predictor: Evolutionary Xtallography) is a computer program designed for crystal structure prediction. It uses evolutionary algorithms to search for the most stable crystal structures of a given material. USPEX has been shown to outperform other methods in terms of efficiency and accuracy, especially for complex and disordered materials.
USPEX uses a combination of evolutionary algorithms, global optimization techniques, and machine learning algorithms to efficiently navigate the vast search space of crystal structures. This allows for efficient prediction of crystal structures even for complex materials with many atoms.
Yes, USPEX has been extended to predict various properties of materials, such as mechanical, electronic, and magnetic properties. This is achieved by combining the predicted crystal structures with theoretical or empirical models for calculating these properties.
The accuracy of USPEX predictions depends on various factors, such as the choice of exchange-correlation functionals and the level of theory used. In general, USPEX has been shown to accurately predict the crystal structures and properties of many materials, with a percentage error of less than 5% compared to experimental data.
USPEX has been successfully applied to a wide range of materials, including metals, semiconductors, oxides, and organic molecules. However, its performance may vary depending on the complexity of the material and the accuracy of the theoretical models used. It is always recommended to validate the predictions of USPEX with experimental data.