1# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
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3# Definition of SNAP potential Ta_Cand06A
4# Assumes 1 LAMMPS atom type
5
6variable zblcutinner equal 4
7variable zblcutouter equal 4.8
8variable zblz equal 73
9
10# Specify hybrid with SNAP, ZBL
11
12pair_style hybrid/overlay &
13zbl ${zblcutinner} ${zblcutouter} &
14mliap model mliappy Ta06A.mliap.pytorch.model.pt &
15descriptor sna Ta06A.mliap.descriptor
16pair_coeff 1 1 zbl ${zblz} ${zblz}
17pair_coeff * * mliap Ta
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