lammps/potentials/Al_Batra_2019.agni

# DATE: 2020-11-12 CONTRIBUTOR: James Chapman, email chapman37@llnl.gov
# Huan Tran, Rohit Batra, James Chapman, Chiho Kim, Anand Chandrasekaran, and Rampi Ramprasad, Iterative-Learning Strategy for the Development of Application-Specific Atomistic Force Fields, J. Phys. Chem. C., 123, 34, 20715-20722 (2019) 
n_elements 1
element Al
interaction Al
generation 2
eta +1.00000000E+00 +1.22580645E+00 +1.45161290E+00 +1.67741935E+00 +1.90322581E+00 +2.12903226E+00 +2.35483871E+00 +2.58064516E+00 +2.80645161E+00 +3.03225806E+00 +3.25806452E+00 +3.48387097E+00 +3.70967742E+00 +3.93548387E+00 +4.16129032E+00 +4.38709677E+00 +4.61290323E+00 +4.83870968E+00 +5.06451613E+00 +5.29032258E+00 +5.51612903E+00 +5.74193548E+00 +5.96774194E+00 +6.19354839E+00 +6.41935484E+00 +6.64516129E+00 +6.87096774E+00 +7.09677419E+00 +7.32258065E+00 +7.54838710E+00 +7.77419355E+00 +8.00000000E+00
gwidth 0.3
Rc 8.0
n_train 3000
sigma 0.56234132519
lambda 0.001
b -0.157075174815
endVar
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