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Recently, I try to use FLARE according to the tutorials "on-the-fly training using ASE", But I am in trouble.
My calculated system is "GeTe" (64-atoms structure), I want to get an accurate potential to run MD with LAMMPS.
There are a question:
1. file "/usr/local/lib/python3.6/dist-packages/flare/mgp/mgp.py", line 213, in predict
raise ValueError(rebuild_dict, newbound_dict, err_str)
My part input is as below:
"""
from flare.ase.calculator import FLARE_Calculator
flare_calculator = FLARE_Calculator(gp_model,
par = True,
mgp_model = mgp_model,
use_mapping = True)
super_cell.set_calculator(flare_calculator)
"""
I hold a view that my input might be fault.
My input file is attached.
Recently, I try to use FLARE according to the tutorials "on-the-fly training using ASE", But I am in trouble.
My calculated system is "GeTe" (64-atoms structure), I want to get an accurate potential to run MD with LAMMPS.
There are a question:
1. file "/usr/local/lib/python3.6/dist-packages/flare/mgp/mgp.py", line 213, in predict
raise ValueError(rebuild_dict, newbound_dict, err_str)
flare-research.zip
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