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.|
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Ellad B. Tadmor|
Ellad B. Tadmor|
|Published on KIM||2019|
|How to Cite||
This Verification Check is archived in OpenKIM [1-3].
 Verification check of invariance with respect to atom permutations (permutation symmetry) v002. OpenKIM; 2019. doi:10.25950/6cf4bb36
 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
 Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563aClick here to download the above citation in BibTeX format.
|Short KIM ID
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|Extended KIM ID
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|KIM Item Type||Verification Check|
Properties as defined in kimspec.edn.
|KIM API Version||2.0|
The name of the simulator as defined in kimspec.edn.
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