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cond-mat.mtrl-sci2025
Space Group Equivariant Crystal Diffusion
Rees Chang, Angela Pak, Alex Guerra +4
Accelerating inverse design of crystalline materials with generative models has significant implications for a range of technologies. Unlike other atomic systems, 3D crystals are i…
cond-mat.mtrl-sci2025
Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
Menghang Wang, Jingxuan Ding, Grace Xiong +8
In solid acid solid electrolytes CsHPO and CsHSO, mechanisms of fast proton conduction have long been debated and attributed to either local proton hopping or polyanion…