MLIP for Co-Fe alloy
MLIP framework: SevenNet (https://github.com/MDIL-SNU/SevenNet, J. Chem. Theory Comput. 2024, 20, 11, 4857–4868).
Based on AIMD DFT frame (VASP 6.4.2, PBE functional) of Co60Fe30, Co45Fe45, and Co30Fe60 nanoparticles on 1200K and 1500K.
EDIFF : 10^-5
Number of DFT frames: 1850
MAE for validation set
Energy : 0.015 eV/atom
Force : 0.115 eV/Å
POTCAR_version
Co : PAW_PBE Co 02Aug2007
Fe : PAW_PBE Fe 06Sep2000