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A single sentence description.
Conjugate gradient relaxation of atomic cluster
Description Given an xyz file corresponding to a finite cluster of atoms, create a LAMMPS
file with the given positions/species and compute the total potential energy
and atomic forces.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
See test driver source for xyz format requirements.
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2016
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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Citable Link https://openkim.org/cite/TD_000043093022_001
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version1.9.0
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_000

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