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new SNAP potentials and examples

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Steve Plimpton
2017-09-20 08:54:30 -06:00
parent fbaa7ab8fa
commit dd49d54889
10 changed files with 146 additions and 5 deletions
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potentials/Mo_Chen_PRM2017.snap Normal file
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# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
# Generated by Materials Virtual Lab
# Definition of SNAP potential.
pair_style snap
pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo

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potentials/Mo_Chen_PRM2017.snapcoeff Normal file
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# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
# Generated by Materials Virtual Lab
1 31
Mo 0.5 1
-17.2757958404
0.00431015861472
0.0657685117891
0.477733335702
0.0152688837211
0.77559888196
0.284846429566
0.148804982644
0.0573702179736
0.19281989434
0.323441703578
0.101324335724
0.0139639846514
-0.0324444749083
0.0349797952779
0.0613023441282
0.0881078513046
0.118716074611
0.0069662975532
-0.0174658914685
-0.0178902177779
0.0195993756659
0.0719238160707
0.0344832661036
-0.0358616891662
-0.0292380783172
-0.0334933909866
0.00595462520243
0.0754556638328
-0.000972545258845
-0.0100170422751

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potentials/Mo_Chen_PRM2017.snapparam Normal file
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# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
# Generated by Materials Virtual Lab
rcutfac 4.615858
twojmax 6