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DimerContinuityC1__VC_303890932454_004

Title
A single sentence description.
Verification Check of Dimer C1 Continuity v004
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.
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 2020
Item Citation

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

[1] Verification Check of Dimer C1 Continuity v004. OpenKIM; 2020. doi:10.25950/e8b9e8ee

[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
The unique KIM identifier code.
VC_303890932454_004
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
DimerContinuityC1__VC_303890932454_004
DOI 10.25950/e8b9e8ee
https://doi.org/10.25950/e8b9e8ee
https://search.datacite.org/works/10.25950/e8b9e8ee
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)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
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