| Title
A single sentence description.
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Model driver for the Generalized Embedded Atom Method (GEAM) potential v001 |
|---|---|
| Description | This model driver is a C++ implementation of the Generalized Embedded Atom Method (GEAM) developed by Amit Samanta and coworkers, originally implemented in LAMMPS format. GEAM is a data-driven interatomic potential for multi-element systems. It incorporates embedding energy and two-, three-, and nonlocal many-body effects through Gaussian basis functions, providing sufficient flexibility to model different atomic environments. The parameters of the potential are optimized using training data generated through ab initio density functional theory (DFT) calculations. The GEAM potential was originally developed to more accurately model BCC metals than the EAM, with the accuracy in predicting physical properties of machine learning potentials such as GAP, while being less expensive and requiring fewer training structures. A parameterization (KIM model) utilizing the GEAM driver must provide: 1) a file containing the element symbols, 2) a file containing the LAMMPS-formatted GEAM pair_style parameters, and 3) a file containing the optimized parameters from the training data. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
| Content Origin | The model driver is implemented based on the Generalized Embedded Atom Method (GEAM) potential derived LLNL by Amit Samanta and coworkers. Originally written as a LAMMPS pair_style, rewritten in OpenKIM format as a Test Driver by Chloe Zeller following the outline of Tersoff_LAMMPS__MD_077075034781_005. |
| Contributor |
Chloe Zeller |
| Maintainer |
Chloe Zeller |
| Implementer |
Chloe Zeller Woo Kyun Kim |
| Developer |
Amit Samanta Bajrang Sharma Ying Shi Teh Haoyuan Shi Hong Sun Liming Zhao Xiao Han |
| Published on KIM | 2026 |
| How to Cite |
This Model Driver originally published in [1-3] is archived in OpenKIM [4-6]. [1] Sharma B, Teh YS, Sadigh B, Hamel S, Bulatov V, Samanta A. Development of an interatomic potential for the W–Ta system. Comput Mater Sci. 2023;230:112486. doi:10.1016/j.commatsci.2023.112486 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Shi H, Sharma B, Samanta A. Analysis of phase stability and chemical segregation in the Mo-V alloys using a generalized embedded atom method potential. Comput Mater Sci. 2023;233:112732. doi:10.1016/j.commatsci.2023.112732 [3] Sun H, Samanta A. Exploring structural transitions at grain boundaries in Nb using a generalized embedded atom interatomic potential. Comput Mater Sci. 2023;230:112497. doi:10.1016/j.commatsci.2023.112497 [4] Zeller C, Kim WK, Samanta A, Sharma B, Teh YS, Shi H, et al. Model driver for the Generalized Embedded Atom Method (GEAM) potential v001. OpenKIM; 2026. doi:10.25950/835fca74 [5] 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 [6] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MD_810175167647_001 |
| 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.
| GEAM_LAMMPS__MD_810175167647_001 |
| DOI |
10.25950/835fca74 https://doi.org/10.25950/835fca74 https://commons.datacite.org/doi.org/10.25950/835fca74 |
| KIM Item Type | Model Driver |
| KIM API Version | 2.3 |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 98.22% C++ 1.78% TeX |
| Previous Version | GEAM_LAMMPS__MD_810175167647_000 |