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cond-mat.mtrl-sci2025★ 2 cited
Dis-GEN: Disordered crystal structure generation
Martin Hoffmann Petersen, Ruiming Zhu, Haiwen Dai +6
A wide range of synthesized crystalline inorganic materials exhibit compositional disorder, where multiple atomic species partially occupy the same crystallographic site. As a resu…
cond-mat.mtrl-sci2025
Energy Underprediction from Symmetry in Machine-Learning Interatomic Potentials
Wei Nong, Ruiming Zhu, Zekun Ren +7
Machine learning interatomic potentials (MLIAPs) have emerged as powerful tools for accelerating materials simulations with near-density functional theory (DFT) accuracy. However,…