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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.
Contributor tadmor
Maintainer tadmor
Author Ellad Tadmor
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
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DOI 10.25950/dfbf8222
KIM Item TypeVerification Check
Properties as defined in kimspec.edn.
Simulator Name
The name of the simulator as defined in kimspec.edn.
Programming Language(s)
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100.00% Python
Previous Version PermutationSymmetry__VC_903502816694_000


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