1 citations · 1 across the 1 of their papers we have counts for
3 papers
CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks
Krit Tangsongcharoen, Teerachote Pakornchote, Chayanon Atthapak +6
Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materi…
Accurate Crystal Structure Prediction of New 2D Hybrid Organic Inorganic Perovskites
Nima Karimitari, William J. Baldwin, Evan W. Muller +4
Low dimensional hybrid organic-inorganic perovskites (HOIPs) represent a promising class of electronically active materials for both light absorption and emission. The design space…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…