Jump to: Models | Files

DimerContinuityC1__VC_303890932454_002

Title
A single sentence description.
Verification Check of Dimer C1 Continuity v002
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.
Contributor tadmor
Maintainer tadmor
Author Ellad Tadmor
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
VC_303890932454_002
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_002
DOI 10.25950/43d2c6d5
https://doi.org/10.25950/43d2c6d5
https://search.datacite.org/works/10.25950/43d2c6d5
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
Previous Version DimerContinuityC1__VC_303890932454_001


Models

Narrow species selection:

Begin typing to select species to narrow the selection; multiple species may be selected.