2 papers
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
Mapping the Configuration Space of Half-Heusler Compounds via Subspace Identification for Thermoelectric Materials Discovery
Angela Pak, Kamil Ciesielski, Maria Wróblewska +2
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work,…