5 papers
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
Nima Karimitari, Jacob Clary, Derek Vigil-Fowler +3
Once trained, machine-learned interatomic potentials (MLIPs) provide a fast and accurate way to study catalytic reaction pathways, but their performance strongly depends on the tra…
Development of machine-learned interatomic potentials to predict structure, transport, and reactivity in platinum-based fuel cells
Kamron Fazel, Sam Brown, Jacob Clary +5
Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent sys…
Role of Wadsley Defects and Cation Disorder to Enhance MoNb12O33 Diffusion
CJ Sturgill, Manish Kumar, Nima Karimitari +8
Wadsley-Roth (WR) niobates have emerged as high-rate anode materials that can combine rapid ionic diffusion with good electronic conductivity. WR compounds have been defect-enhance…
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…
Combined Experimental and Computational Analysis of Lithium Diffusion in Isostructural Pair VNb9O25 and VTa9O25
Manish Kumar, Md Abdullah Al Muhit, CJ Sturgill +6
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport…