19 lines
573 B
Plaintext
19 lines
573 B
Plaintext
# 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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# Definition of SNAP potential Ta_Cand06A
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# Assumes 1 LAMMPS atom type
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variable zblcutinner equal 4
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variable zblcutouter equal 4.8
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variable zblz equal 73
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# Specify hybrid with SNAP, ZBL
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pair_style hybrid/overlay &
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zbl ${zblcutinner} ${zblcutouter} &
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mliap model mliappy relu1hidden.mliap.pytorch.model.pkl &
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descriptor sna Ta06A.mliap.descriptor
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pair_coeff 1 1 zbl ${zblz} ${zblz}
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pair_coeff * * mliap Ta
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