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A single sentence description.
Potential energy and atomic forces of periodic, non-orthogonal cell of atoms
Description Given an extended xyz file corresponding to a non-orthogonal periodic box 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 formatting instructions for extended xyz file.
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2014
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
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.
Citable Link https://openkim.org/cite/TD_892847239811_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 TriclinicPBCEnergyAndForces__TD_892847239811_000

Tests using this Test Driver

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