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InversionSymmetry__VC_021653764022_000

Title
A single sentence description.
Invariance with respect to the Inversion Operation (Inversion Symmetry)
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
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None
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Published on KIM 2017
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
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VC_021653764022_000
Extended KIM ID
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InversionSymmetry__VC_021653764022_000
Citable Link https://openkim.org/cite/VC_021653764022_000
KIM Item TypeVerification Check
Properties
Properties as defined in kimspec.edn.
KIM API Version1.9.0
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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