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Verification Check of Dimer C1 Continuity v005
Description Determines whether a model has a continuous energy and first derivative, i.e. belongs to the C^1 continuity class, for all possible dimers. For a model supporting N species, there are N + N!/(2(N-2)!) dimers for all possible species combinations. For each dimer, the equilibrium separation and cutoff are determined. The continuity across the cutoff is assessed. Then an analysis is performed to detect any discontinuities from half the equilibrium distance to the cutoff. Although the verification check only requires C^1 continuity to pass, continuity up to 3rd order is checked and reported.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor I Nikiforov
Maintainer I Nikiforov
Implementer Eric Fuemmeler
I Nikiforov
Developer Ellad B. Tadmor
Published on KIM 2023
How to Cite

This Verification Check is archived in OpenKIM [1-3].

[1] Fuemmeler E, Nikiforov I, Tadmor EB. Verification Check of Dimer C1 Continuity v005. OpenKIM; 2023. doi:10.25950/cfdb3b4b

[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/cfdb3b4b
KIM Item TypeVerification Check
Properties as defined in kimspec.edn.
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn.
Programming Language(s)
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100.00% Python
Previous Version DimerContinuityC1__VC_303890932454_004

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