| Title
A single sentence description.
|
Spectral neighbor analysis potential (SNAP) model driver v000 |
|---|---|
| Description |
Spectral neighbor analysis potential (SNAP)[1] model driver. SNAP is a machine learning potential that uses bispectrum components to characterize the local neighborhood of each atom in a very general manner. The driver is written in C++ and it expects a SNAP coefficient file followed by a SNAP parameter file.
1. Thompson, Swiler, Trott, Foiles, Tucker, "Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials," J Comp Phys, 285, 316 (2015). |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Content Origin | The model driver is implemented based on the SNAP package adapted from the LAMMPS software package and amended and updated by Yaser Afshar. LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov |
| Contributor |
Yaser Afshar |
| Maintainer |
Yaser Afshar |
| Implementer | Yaser Afshar |
| Developer |
Aidan P. Thompson Laura P. Swiler Christian R. Trott Stephen M. Foiles Garritt J. Tucker |
| Published on KIM | 2019 |
| How to Cite |
This Model Driver originally published in [1] is archived in OpenKIM [2-4]. [1] Thompson AP, Swiler LP, Trott CR, Foiles SM, Tucker GJ. Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials. Journal of Computational Physics. 2015;285:316–30. doi:10.1016/j.jcp.2014.12.018 [2] Afshar Y, Thompson AP, Swiler LP, Trott CR, Foiles SM, Tucker GJ. Spectral neighbor analysis potential (SNAP) model driver v000. OpenKIM; 2019. doi:10.25950/f4fae493 [3] 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 [4] 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.
| MD_536750310735_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.
| SNAP__MD_536750310735_000 |
| DOI |
10.25950/f4fae493 https://doi.org/10.25950/f4fae493 https://commons.datacite.org/doi.org/10.25950/f4fae493 |
| KIM Item Type | Model Driver |
| KIM API Version | 2.0 |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 98.89% C++ 1.11% Shell |
| SNAP__MD_536750310735_000.txz | Tar+XZ | Linux and OS X archive |
| SNAP__MD_536750310735_000.zip | Zip | Windows archive |