249 citations · 260 across the 9 of their papers we have counts for
4 papers · 1 filter
Symmetry Breaking in the Superionic Phase of Silver-Iodide
Amir Hajibabaei, William J. Baldwin, Gábor Csányi +1
In the superionic phase of silver iodide, we observe a distorted tetragonal structure characterized by symmetry breaking in the cation distribution. This phase competes with the we…
Self-consistent Coulomb interactions for machine learning interatomic potentials
Jack Thomas, William J. Baldwin, Gábor Csányi +1
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local a…
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…