N. Chtchelkatchev

Adaptive fine-tuning of foundation models for crystal structure prediction: Discovery of high-pressure phases in the CaFeNi system

The prediction of crystal structures is a key challenge in chemistry and materials science, but evolutionary crystal structure prediction (CSP) remains computationally expensive because it relies on repeated \textit{ab initio} relaxations and energy ranking. Machine learning interatomic potentials (MLIPs) can accelerat...