| Title
A single sentence description.
|
Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003 |
|---|---|
| Description | Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to 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 formatting instructions for extended xyz file. |
| 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. Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003. OpenKIM; 2019. doi:10.25950/c3dca28e [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_892847239811_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.
| TriclinicPBCEnergyAndForces__TD_892847239811_003 |
| DOI |
10.25950/c3dca28e https://doi.org/10.25950/c3dca28e https://commons.datacite.org/doi.org/10.25950/c3dca28e |
| 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 | TriclinicPBCEnergyAndForces__TD_892847239811_002 |
| TriclinicPBCEnergyAndForces__TD_892847239811_003.txz | Tar+XZ | Linux and OS X archive |
| TriclinicPBCEnergyAndForces__TD_892847239811_003.zip | Zip | Windows archive |