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ClusterEnergyAndForces__TD_000043093022_000

Title
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.
Disclaimer
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
The unique KIM identifier code.
TD_000043093022_000
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.
ClusterEnergyAndForces__TD_000043093022_000
Citable Link https://openkim.org/cite/TD_000043093022_000
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version1.5
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python

Tests using this Test Driver



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