| 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 |
The Tunable Intrinsic Ductility Potential (TIDP) of Rajan, Warner and Curtin is based on standard Morse potential. The ductility is tuned by altering the tail of \(\varphi(r)\) while leaving the energy well unchanged. The functional form is
\[\varphi(r)= \begin{cases} (1-\exp[-\alpha(r-1)])^2-1 & r \le r_1 \\ A_1 r^3 + B_1 r^2 + C_1 r + D_1 & r_1 < r \le r_2 \\ A_2 r^3 + B_2 r^2 + C_2 r + D_2 & r_2 < r \le r_3 \\ 0 & r_3 < r \end{cases}\]The TIDP model has 12 parameters:
\[\alpha, \quad r_1, \quad r_2, \quad r_3, \quad A_1, \quad B_1, \quad C_1, \quad D_1, \quad A_2, \quad B_2, \quad C_2, \quad D_2.\]