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DimerContinuityC1__VC_303890932454_001

Title
A single sentence description.
Dimer C1 Continuity Check
Description Determines whether a model has a continuous energy and first gcderivative, 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.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor tadmor
Maintainer tadmor
Creator Ellad Tadmor
Publication Year 2017
Item Citation Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
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VC_303890932454_001
Extended KIM ID
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DimerContinuityC1__VC_303890932454_001
Citable Link https://openkim.org/cite/VC_303890932454_001
KIM Item TypeVerification Check
Properties
Properties as defined in kimspec.edn.
Simulator Name
The name of the simulator as defined in kimspec.edn.
ase
Programming Language(s)
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100.00% Python
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