2 papers
cond-mat.mtrl-sci2025
Non-local Chemistry Driven by Cation-Anion Size Disparity in Helium Inserted Compounds under High Pressure
Zhen Liu, Stefano Raciopp, Katerina P. Hilleke +6
Opposing the theory that Helium (He) cannot be inserted into AB-type ionic compounds due to the Madelung energy increase, our crystal structure search and first-principles calculat…
physics.comp-ph2025
Tadah! A Swiss Army Knife for Developing and Deployment of Machine Learning Interatomic Potentials
M. Kirsz, A. Daramola, A. Hermann +2
The Tadah! code provides a versatile platform for developing and optimizing Machine Learning Interatomic Potentials (MLIPs). By integrating composite descriptors, it allows for a n…