forked from lijiext/lammps
add UNITS: tag to a bunch more potential files
This commit is contained in:
Axel Kohlmeyer
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# DATE: 2015-07-06 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, and Foster, Phys. Chem. Chem. Phys., under consideration
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# DATE: 2015-07-06 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, and Foster, Phys. Chem. Chem. Phys., under consideration
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2
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13 2.69800000e+01 Al
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29 6.35500000e+01 Cu
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# DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
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# DATE: 2015-02-19 UNITS: metal CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
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# Streitz-Mintmire electrostatic plus (ES+) potential (AKA charge transfer ionic potential) for Al2O3
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# Edited by Ray Shan (Sandia)
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# must be used with "units metal" in LAMMPS
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# DATE: 2012-05-22 CONTRIBUTOR: Unknown CITATION: Los and Fasolino, Phys Rev B 68, 024107 (2003)
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# DATE: 2012-05-22 UNITS: metal CONTRIBUTOR: Unknown CITATION: Los and Fasolino, Phys Rev B 68, 024107 (2003)
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# LCBOP
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# Cite as J. H. Los, A. Fasolino,
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# "Intrinsic long-range bond-order potential for carbon:
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### DATE: 2015-07-06 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, and Foster, J. Comp. Chem., in press
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### DATE: 2015-07-06 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, and Foster, J. Comp. Chem., in press
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2
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6 1.20100000e+01 C
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29 6.35500000e+01 Cu
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### DATE: 2012-06-25 CONTRIBUTOR: Don Ward, donward@sandia.gov CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys Rev B, 85, 115206 (2012)
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### DATE: 2012-06-25 UNITS: metal CONTRIBUTOR: Don Ward, donward@sandia.gov CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys Rev B, 85, 115206 (2012)
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2
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48 0.11241180E+03 Cd
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52 0.12760300E+03 Te
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### DATE: 2014-08-14 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Foster, van Swol, Martin, and Wong, J. Phys. Chem., 118, 20661 (2014)
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### DATE: 2014-08-14 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Foster, van Swol, Martin, and Wong, J. Phys. Chem., 118, 20661 (2014)
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3
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48 1.12410000e+02 Cd
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52 1.27600000e+02 Te
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### DATE: 2012-12-17 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys. Rev. B, 86, 245203 (2012)
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### DATE: 2012-12-17 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys. Rev. B, 86, 245203 (2012)
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3
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48 1.12411800e+02 Cd
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52 1.27603000e+02 Te
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### DATE: 2013-12-13 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Ward, Zhou, Wong, and Doty, J. Mol. Model., 19, 5469 (2013)
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### DATE: 2013-12-13 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Ward, Zhou, Wong, and Doty, J. Mol. Model., 19, 5469 (2013)
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3
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48 1.12411800e+02 Cd
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52 1.27603000e+02 Te
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# DATE: 2015-07-06 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, Foster, and Zimmerman, J. Mater. Sci., 50, 2859 (2015)
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# DATE: 2015-07-06 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, Foster, and Zimmerman, J. Mater. Sci., 50, 2859 (2015)
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2
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29 6.35500000e+01 Cu
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1 1.00794000e+00 H
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### DATE: 2015-12-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Johnson, and Wadley, Phys. Rev. B, 16, 144113 (2014), Zhou, Foster, Jones, Yang, Fan, and Doty, J. Mater. Sci. Res., 4, 15 (2015)
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### DATE: 2015-12-09 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Johnson, and Wadley, Phys. Rev. B, 16, 144113 (2014), Zhou, Foster, Jones, Yang, Fan, and Doty, J. Mater. Sci. Res., 4, 15 (2015)
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2 1
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29 6.35500000e+01 Cu
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73 1.80950000e+02 Ta
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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rcutfac 3.9
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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rcutfac 4.1
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# DATE: 2012-06-25 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, D. A. Murdick, CITATION: Murdick, Zhou, Wadley, Nguyen-Manh, Drautz, and Pettifor, Phys. Rev. B, 73, 045206 (2006)
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# DATE: 2012-06-25 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, D. A. Murdick, CITATION: Murdick, Zhou, Wadley, Nguyen-Manh, Drautz, and Pettifor, Phys. Rev. B, 73, 045206 (2006)
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2
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31 0.69723000E+02 Ga
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33 0.74921593E+02 As
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### DATE: 2015-12-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Bere, and Serra, Phil. Mag. 86, 2159(2006), Zhou, Foster, Jones, Yang, Fan, and Doty, J. Mater. Sci. Res., 4, 15 (2015)
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### DATE: 2015-12-09 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Bere, and Serra, Phil. Mag. 86, 2159(2006), Zhou, Foster, Jones, Yang, Fan, and Doty, J. Mater. Sci. Res., 4, 15 (2015)
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2 0
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31 6.97200000e+01 Ga
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7 1.40100000e+01 N
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### DATE: 2015-12-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Nord, Albe, Erhart, and Nordlund, J. Phys.: Condens. Matter, 15, 5649(2003), Zhou, Foster, Jones, Yang, Fan, and Doty, J. Mater. Sci. Res., 4, 15 (2015)
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### DATE: 2015-12-09 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Nord, Albe, Erhart, and Nordlund, J. Phys.: Condens. Matter, 15, 5649(2003), Zhou, Foster, Jones, Yang, Fan, and Doty, J. Mater. Sci. Res., 4, 15 (2015)
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2 0
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31 6.97200000e+01 Ga
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7 1.40100000e+01 N
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed Matter 21 (2009) 095002
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# DATE: 2015-10-14 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed Matter 21 (2009) 095002
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#
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# Vashishta potential file for InP, Branicio, Rino, Gan and Tsuzuki,
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# J. Phys Condensed Matter 21 (2009) 095002
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
rcutfac 5.1
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
pair_style snap
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
1 56
|
||||
|
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|
|||
|
|
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|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
rcutfac 5.1
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2016-07-29 CONTRIBUTOR: Todd Zeitler, tzeitle@sandia.gov CITATION: none
|
||||
# DATE: 2016-07-29 UNITS: metal CONTRIBUTOR: Todd Zeitler, tzeitle@sandia.gov CITATION: none
|
||||
# nb3b/harmonic (nonbonded 3-body harmonic) parameters for various elements
|
||||
#
|
||||
# multiple entries can be added to this file, LAMMPS reads the ones it needs
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
|
||||
# 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)
|
||||
# DATE: 2017-09-18 UNITS: metal 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
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# 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)
|
||||
# DATE: 2017-09-18 UNITS: metal 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
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# 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)
|
||||
# DATE: 2017-09-18 UNITS: metal 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
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
pair_style snap
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
1 496
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
rcutfac 5.2
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
pair_style snap
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
1 31
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
rcutfac 4.6
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
pair_style snap
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
1 496
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
rcutfac 3.8
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
pair_style snap
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
1 56
|
||||
|
|
|
|||
|
|
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|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
rcutfac 4.1
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2011-09-15 CONTRIBUTOR: Unknown CITATION: Justo, Bazant, Kaxiras, Bulatov and Yip, Phys Rev B, 58, 2539 (1998)
|
||||
# DATE: 2011-09-15 UNITS: metal CONTRIBUTOR: Unknown CITATION: Justo, Bazant, Kaxiras, Bulatov and Yip, Phys Rev B, 58, 2539 (1998)
|
||||
|
||||
# EDIP parameters for various elements and mixtures
|
||||
# multiple entries can be added to this file, LAMMPS reads the ones it needs
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2017-05-16 CONTRIBUTOR: Chao Jiang <chaopsu@gmail.com>, Phys. Rev. B 86, 144118 (2012)
|
||||
# DATE: 2017-05-16 UNITS: metal CONTRIBUTOR: Chao Jiang <chaopsu@gmail.com>, Phys. Rev. B 86, 144118 (2012)
|
||||
# element 1, element 2, element 3,
|
||||
# A B cutoffA cutoffC alpha beta eta
|
||||
# gamma lambda mu rho sigma Q0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino. J. Appl. Phys. 101, 103515 (2007).
|
||||
# DATE: 2015-10-14 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino. J. Appl. Phys. 101, 103515 (2007).
|
||||
#
|
||||
# Vashishta potential file for SiC, P. Vashishta, R. K. Kalia, A. Nakano,
|
||||
# and J. P. Rino. J. Appl. Phys. 101, 103515 (2007).
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B 41, 12197 (1990).
|
||||
# DATE: 2015-10-14 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B 41, 12197 (1990).
|
||||
#
|
||||
# Vashishta potential file for SiO2, P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo,
|
||||
# Phys. Rev. B 41, 12197 (1990).
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Nakano, Kalia, and Vashishta, J. Non-Crystal. Solids, v. 171, p. 157 (1994)
|
||||
# DATE: 2015-10-14 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Nakano, Kalia, and Vashishta, J. Non-Crystal. Solids, v. 171, p. 157 (1994)
|
||||
#
|
||||
# Vashishta potential file for SiO2, Nakano, Kalia, and Vashishta,
|
||||
# J. Non-Crystal. Solids, v. 171, p. 157 (1994)
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Broughton, Meli,Vashishta,and Kalia, Phys Rev B, v. 56, p. 611 (1997)
|
||||
# DATE: 2015-10-14 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Broughton, Meli,Vashishta,and Kalia, Phys Rev B, v. 56, p. 611 (1997)
|
||||
#
|
||||
# Vashishta potential file for SiO2, Broughton, Meli,Vashishta,and Kalia, Phys Rev B, v. 56, p. 611 (1997)
|
||||
#
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
pair_style snap
|
||||
|
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|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
1 1596
|
||||
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|
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@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
rcutfac 4.8
|
||||
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@ -1,4 +1,4 @@
|
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
pair_style snap
|
||||
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|
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@ -1,4 +1,4 @@
|
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# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
1 56
|
||||
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@ -1,4 +1,4 @@
|
|||
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# DATE: 2020-01-31 UNITS: metal CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
||||
# Generated by Materials Virtual Lab
|
||||
|
||||
rcutfac 4.9
|
||||
|
|
|
|||
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|
@ -1,4 +1,4 @@
|
|||
# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
|
||||
# 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
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
|
||||
# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
|
||||
|
||||
# LAMMPS SNAP coefficients for Ta_Cand06A
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
|
||||
# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
|
||||
|
||||
# LAMMPS SNAP parameters for Ta_Cand06A
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2019-09-18 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019)
|
||||
# DATE: 2019-09-18 UNITS: metal CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019)
|
||||
# Definition of SNAP+ZBL potential.
|
||||
variable zblcutinner equal 4
|
||||
variable zblcutouter equal 4.8
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
|
||||
# DATE: 2017-02-20 UNITS: metal CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
|
||||
#
|
||||
# Definition of SNAP+ZBL potential.
|
||||
variable zblcutinner equal 4
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
|
||||
# DATE: 2017-02-20 UNITS: metal CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
|
||||
#
|
||||
# LAMMPS SNAP coefficients for W
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
|
||||
# DATE: 2017-02-20 UNITS: metal CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
|
||||
#
|
||||
# required
|
||||
rcutfac 4.73442
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
|
||||
# DATE: 2017-02-20 UNITS: metal CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
|
||||
#
|
||||
# Definition of SNAP+ZBL+Tabulated potential.
|
||||
variable zblcutinner equal 4
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363, DOI: 10.1021/acs.jpclett.7b03155
|
||||
DATE: 2017-11-20 UNITS: real CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363, DOI: 10.1021/acs.jpclett.7b03155
|
||||
39 ! Number of general parameters
|
||||
50.0000 !p(boc1)
|
||||
9.5469 !p(boc2)
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2011-02-22 DATE: 2010-12-17 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Shan, Devine, Sinnott and Phillpot, Phys Rev B, 81, 125328 (2010)
|
||||
# DATE: 2011-02-22 UNITS: metal DATE: 2010-12-17 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Shan, Devine, Sinnott and Phillpot, Phys Rev B, 81, 125328 (2010)
|
||||
# COMB parameters for various elements (Si, Cu, Hf, Ti, O) and mixtures (their oxides and alloys)
|
||||
# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010
|
||||
#
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# DATE: 2014-02-01 DATE: 2013-11-04 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Liang, Shan, Cheng, Devine, Noordhoek, Li, Lu, Phillpot and Sinnott, Mater Sci Eng Rep, 74, 255-279 (2013)
|
||||
# DATE: 2014-02-01 UNITS: metal DATE: 2013-11-04 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Liang, Shan, Cheng, Devine, Noordhoek, Li, Lu, Phillpot and Sinnott, Mater Sci Eng Rep, 74, 255-279 (2013)
|
||||
# ffield.comb3 file for LAMMPS/COMB3, converted from COMB3 code parameters O Cu N C H Ti Zn Zr
|
||||
# Converted on: 2014-01-30
|
||||
#
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
global: 2.0000e+00 -1.6450e+00 1.6450e+00 ### DATE: 2010-08-31 CONTRIBUTOR: Xiaowang Zhou, xzhou@sandia.gov CITATION: Zhou, unknown
|
||||
global: 2.0000e+00 -1.6450e+00 1.6450e+00 ### DATE: 2010-08-31 UNITS: metal CONTRIBUTOR: Xiaowang Zhou, xzhou@sandia.gov CITATION: Zhou, unknown
|
||||
element: Li 3 6.9410e+00 9.8000e-01 1.1220e+00 1.1220e+00 -1.6500e+00 0.0000e+00
|
||||
element: Na 11 2.2990e+01 9.3000e-01 1.3690e+00 1.3690e+00 -1.1100e+00 0.0000e+00
|
||||
element: K 19 3.9100e+01 8.2000e-01 1.6910e+00 1.6910e+00 -9.3400e-01 0.0000e+00
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
### DATE: 2014-02-01 DATE: 2013-11-04 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Liang, Shan, Cheng, Devine, Noordhoek, Li, Lu, Phillpot and Sinnott, Mater Sci Eng Rep, 74, 255-279 (2013)D COMMENT: cccuts,radcuts,chcuts
|
||||
### DATE: 2014-02-01 UNITS: metal DATE: 2013-11-04 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Liang, Shan, Cheng, Devine, Noordhoek, Li, Lu, Phillpot and Sinnott, Mater Sci Eng Rep, 74, 255-279 (2013)D COMMENT: cccuts,radcuts,chcuts
|
||||
0.3200000E+01 0.3700000E+01 0.2000000E+01 0.3000000E+01 0.3200000E+01 0.3700000E+01 #cccuts,radcuts,chcuts
|
||||
-0.4005944E-02 0.4719551E+00 0.1621693E+00 -0.2101856E-01 0.2410780E+00 -0.1209284E-01 -0.1471218E+00 #CH angle function when
|
||||
4 3 1 # # of bonds for PCN,rad,tor spl
|
||||
|
|
|
|||
Loading…
Reference in New Issue