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A single sentence description.
Conjugate gradient relaxation of atomic cluster v002
Description Given an xyz file corresponding to a finite cluster of atoms of like species, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
See 'runner' for xyz format requirements.
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2018
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
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Extended KIM ID
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DOI 10.25950/8be8a698
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
Previous Version ClusterEnergyAndForces__TD_000043093022_001

Tests using this Test Driver

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