lammps/potentials/Ta06A.pytorch.mliap

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