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PermutationSymmetry__VC_903502816694_002

Title
A single sentence description.
Verification check of invariance with respect to atom permutations (permutation symmetry) v002
Description Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and forces of each configuration are compared with one where each atom is randomly swapped with another atom of the same species. The energy and forces must remain unchanged. The verification check will pass if these conditions are satisfied for all configurations that the model is able to compute. Configurations used for testing are provided as auxiliary files.
Disclaimer
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Contributor tadmor
Maintainer tadmor
Creator
Publication Year 2019
Item Citation

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

[1] Verification check of invariance with respect to atom permutations (permutation symmetry) v002. OpenKIM; 2019. doi:10.25950/6cf4bb36

[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_903502816694_002
Extended KIM ID
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PermutationSymmetry__VC_903502816694_002
DOI 10.25950/6cf4bb36
https://doi.org/10.25950/6cf4bb36
https://search.datacite.org/works/10.25950/6cf4bb36
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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