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InversionSymmetry__VC_021653764022_001

Title
A single sentence description.
Verification Check of Invariance with respect to the Inversion Operation (Inversion Symmetry) v001
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.
Contributor tadmor
Maintainer tadmor
Author Ellad Tadmor
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
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VC_021653764022_001
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
InversionSymmetry__VC_021653764022_001
DOI 10.25950/63a96579
https://doi.org/10.25950/63a96579
https://search.datacite.org/works/10.25950/63a96579
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)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
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