| 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 Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 1.5 |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| ClusterEnergyAndForces__TD_000043093022_000.txz | Tar+XZ | Linux and OS X archive |
| ClusterEnergyAndForces__TD_000043093022_000.zip | Zip | Windows archive |