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Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002
Description Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor ilia
Maintainer ilia
Creator Ilia Nikiforov
Publication Year 2019
Item Citation

This Test Driver is archived in OpenKIM [1-3].

[1] Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002. OpenKIM; 2019. doi:10.25950/dd36239b

[2] 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

[3] 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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DOI 10.25950/dd36239b
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
Programming Language(s)
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100.00% Shell
Previous Version LatticeConstant2DHexagonalEnergy__TD_034540307932_001


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