fine_tune

This keyword instructs nep to fine tune a model starting from a foundation model. The syntax is:

fine_tune <nep_model_file> <nep_restart_file>

where <nep_model_file> is the potential file for the foundation model and <nep_restart_file> is the restart file for the foundation model.

Currently, we provide one foundation model in GPUMD/potentials/nep/nep89_20250409.

For more details, see the following exemplary nep.in file:

# for prediction
#type       89 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Ac Th Pa U Np Pu
#prediction 1

# for fine-tuning
fine_tune nep89_20250409.txt nep89_20250409.restart
type <your types>

# These cannot be changed:
version    4
zbl        2
cutoff     6 5
n_max      4 4
basis_size 8 8
l_max      4 2 1
neuron     80

# These can be changed:
lambda_1   0
lambda_e   1
lambda_f   1
lambda_v   1
batch      5000
population 50
generation 5000