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cond-mat.mtrl-sci2025
Extending SLUSCHI for Automated Diffusion Calculations
Qi-Jun Hong, Qing Chen, Ligen Wang +6
We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principl…
cond-mat.mtrl-sci2024
Materials Properties Prediction (MAPP): Empowering the prediction of material properties solely based on chemical formulas
Si-Da Xue, Qi-Jun Hong
Predicting material properties has always been a challenging task in materials science. With the emergence of machine learning methodologies, new avenues have opened up. In this st…