Phase discovery with active learning: Application to structural phase transitions in equiatomic NiTi

no code implementations • 10 Jan 2024 • Jonathan Vandermause, Anders Johansson, Yucong Miao, Joost J. Vlassak, Boris Kozinsky

Here, we train four machine-learned force fields for equiatomic NiTi based on the LDA, PBE, PBEsol, and SCAN DFT functionals.

Active Learning