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PermutationSymmetry__VC_903502816694_001

Title
A single sentence description.
Verification check of invariance with respect to atom permutations (permutation symmetry) v001
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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None
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Published on KIM 2018
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
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VC_903502816694_001
Extended KIM ID
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PermutationSymmetry__VC_903502816694_001
DOI 10.25950/dfbf8222
https://doi.org/10.25950/dfbf8222
https://search.datacite.org/works/10.25950/dfbf8222
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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