Muhammad Ishtiaq1, Yeon-Ju Lee2, Annabathini Geetha Bhavani3, Sung-Gyu Kang1,*, Nagireddy Gari Subba Reddy2,*
CMC-Computers, Materials & Continua, Vol.87, No.1, 2026, DOI:10.32604/cmc.2026.075957
- 10 February 2026
Abstract Lithium manganese silicate (Li-Mn-Si-O) cathodes are key components of lithium-ion batteries, and their physical and mechanical properties are strongly influenced by their underlying crystal structures. In this study, a range of machine learning (ML) algorithms were developed and compared to predict the crystal systems of Li-Mn-Si-O cathode materials using density functional theory (DFT) data obtained from the Materials Project database. The dataset comprised 211 compositions characterized by key descriptors, including formation energy, energy above the hull, bandgap, atomic site number, density, and unit cell volume. These features were utilized to classify the materials into monoclinic… More >