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InversionSymmetry__VC_021653764022_002

Title
A single sentence description.
Verification check of invariance with respect to the inversion operation (inversion symmetry) v002
Description Check whether a model is invariant with respect to the inversion operation where each atom is moved along a straight line through the inversion center to a point of equal distance on the other side. This is satisfied for all inversion centers if the model is invariant to rigid-body translation, and has inversion symmetry about the origin. Invariance symmetry is expected from the properties of the quantum mechanics Hamiltonian operator. It should be true for any model that does not depend on an external field. The check is performed for a randomly distorted non-periodic body-centered cubic (BCC) 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 those of the same configuration translated in a random direction by an irrational distance and then inverted through the origin. The energies must be the same and the forces must change sign. The verification check will pass if the energy of all configurations that the model is able to compute pass both tests. Configurations used for testing are provided as auxiliary files.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Developer Ellad B. Tadmor
Published on KIM 2019
How to Cite

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

[1] Tadmor EB. Verification check of invariance with respect to the inversion operation (inversion symmetry) v002. OpenKIM; 2019. doi:10.25950/b2a2437d

[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
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VC_021653764022_002
Extended KIM ID
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InversionSymmetry__VC_021653764022_002
DOI 10.25950/b2a2437d
https://doi.org/10.25950/b2a2437d
https://commons.datacite.org/doi.org/10.25950/b2a2437d
KIM Item TypeVerification Check
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
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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