| Title
A single sentence description.
|
Conjugate gradient relaxation of atomic cluster v003 |
|---|---|
| Description | Given an xyz file corresponding to a finite cluster of atoms, 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. |
| Disclaimer
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 |
| Developer | Daniel S. Karls |
| Published on KIM | 2019 |
| How to Cite |
This Test Driver is archived in OpenKIM [1-3]. [1] Karls DS. Conjugate gradient relaxation of atomic cluster v003. OpenKIM; 2019. doi:10.25950/b47dd4c4 [2] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [3] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TD_000043093022_003 |
| 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_003 |
| DOI |
10.25950/b47dd4c4 https://doi.org/10.25950/b47dd4c4 https://commons.datacite.org/doi.org/10.25950/b47dd4c4 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| 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_002 |
| ClusterEnergyAndForces__TD_000043093022_003.txz | Tar+XZ | Linux and OS X archive |
| ClusterEnergyAndForces__TD_000043093022_003.zip | Zip | Windows archive |