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Unconstrained equilibrium crystal structure and energy of Copper expressed in PCFF-INTERFACE atom types and bonding v000
Description Computes the equilibrium crystal structure and energy of Copper expressed in PCFF-INTERFACE atom types and bonding by performing an unconstrained relaxation of the unit cell and atomic positions. Initial geometry and bonding topology obtained from CHARMM-GUI.
The supported atomic species.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor I Nikiforov
Maintainer I Nikiforov
Developer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2023
How to Cite

This Test originally published in [1-2] is archived in OpenKIM [3-6].

[1] Jo S, Kim T, Iyer VG, Im W. CHARMM-GUI: A web-based graphical user interface for CHARMM. Journal of Computational Chemistry [Internet]. 2008;29(11):1859–65. Available from: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20945 doi:10.1002/jcc.20945

[2] Choi YK, Kern NR, Kim S, Kanhaiya K, Afshar Y, Jeon SH, et al. CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems. Journal of Chemical Theory and Computation [Internet]. 2022;18(1):479–93. Available from: https://doi.org/10.1021/acs.jctc.1c00996 doi:10.1021/acs.jctc.1c00996

[3] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Unconstrained equilibrium crystal structure and energy of Copper expressed in PCFF-INTERFACE atom types and bonding v000 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_217597096512_000

[4] Nikiforov I, Tadmor EB, Choi M-ki, Karls DS. Equilibrium structure and energy for a crystal specified using LAMMPS type labels at zero temperature and pressure v000. OpenKIM; 2023. doi:10.25950/86dce899

[5] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[6] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
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Extended KIM ID
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Citable Link https://openkim.org/cite/TE_217597096512_000
KIM Item TypeTest
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
Simulator Name
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Programming Language(s)
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100.00% Python

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