configuration-cluster-relaxed


Property Definition (short name)
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configuration-cluster-relaxed
Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed
Title
A brief one-sentence description of this Property Definition.
Static minimization of an isolated cluster of particles
Description
A description about this Property Definition.
Energy (and, optionally, forces) of an isolated cluster of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration.
Contributor
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karls
Maintainer
The user or organization who currently maintains this Property Definition.
karls
Creation date
The date the Property Definition was "minted", based on its Tag URI.
2014-04-15
Content on GitHub
The following content may be available on GitHub: Property Definition (an EDN file containing the Property Definition Keys listed below); Physics Validator (a script provided by the user for validating that an instance of the Property is physically valid); Property Documentation Wiki (the contents of the Wiki displayed at the bottom of this page).
Property Definition
Physics Validator
Property Documentation Wiki
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Property Definition Keys


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relaxed-configuration-positions

typefloat
has-unittrue
extent[":" 3]
requiredtrue
descriptionThe [x,y,z] coordinates of each particle in the relaxed configuration.

relaxed-potential-energy

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe potential energy of a relaxed configuration.

species

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionThe element symbol for each particle.

unrelaxed-configuration-positions

typefloat
has-unittrue
extent[":" 3]
requiredtrue
descriptionThe [x,y,z] coordinates of each particle in the unrelaxed configuration. Corresponds to the initial guess used in the minimization.

unrelaxed-potential-energy

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe potential energy of the unrelaxed configuration. Corresponds to the initial guess used in the minimization.

relaxed-configuration-forces

typefloat
has-unittrue
extent[":" 3]
requiredfalse
descriptionThe [x,y,z] components of the force on each particle in a relaxed configuration. These should be zero. The deviation is an indication of the accuracy of the relaxation.

unrelaxed-configuration-forces

typefloat
has-unittrue
extent[":" 3]
requiredfalse
descriptionThe [x,y,z] components of the force on each particle in the unrelaxed configuration.


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