3 papers
cond-mat.mtrl-sci2026
AQVolt26: High-Temperature rSCAN Halide Dataset for Universal ML Potentials and Solid-State Batteries
Jiyoon Kim, Chuhong Wang, Aayush R. Singh +6
The demand for safe, high-energy-density batteries has spotlighted halide solid-state electrolytes, which offer the potential for enhanced ionic mobility, electrochemical stability…
cond-mat.mtrl-sci2026
Electronic structure prediction of medium and high entropy alloys across composition space
Shashank Pathrudkar, Stephanie Taylor, Abhishek Keripale +6
We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated allo…
cond-mat.mtrl-sci2024
Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning
Shashank Pathrudkar, Ponkrshnan Thiagarajan, Shivang Agarwal +2
The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction v…