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EDIP_LAMMPS__MD_783584031339_000

Title
A single sentence description.
The environment-dependent interatomic potential (EDIP) potential v000
Description This model driver provides a C++ implementation of the Environment Dependent Interatomic Potential (EDIP) [1,2] and is based on the source code of the `edip` and `edip/multi` pair styles found in the LAMMPS software package. It additionally features an `edip/c` mode not found in any pair styles in LAMMPS, which is an extension of EDIP to carbon that accounts for pi-bonding effects [2].

The mode of the driver (`edip` for single-species models, `edip/multi` for multispecies models, or `edip/c` for carbon models with pi-bonding effects) is automatically detected based on the input files provided, which must be ASCII text files. For the `edip` and `edip/multi` modes of operation, the driver expects element and parameter files. The element file contains a unique list of chemical elements. In the case of a single species, it automatically chooses the `edip` mode, whereas if multiple species are present, it automatically selects the `edip/multi` mode. However, this driver only expects a parameter file for the `edip/c` mode, since only pure carbon is supported in that case.
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 `edip` and `edip/multi` pair styles adapted from the LAMMPS software package and `edip/c` pair style for carbon by Nigel Marks and Sam McSweeney and rewritten, amended and updated by Yaser Afshar with performance improvements.

LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org
Contributor Yaser Afshar
Maintainer Yaser Afshar
Implementer Yaser Afshar
Luca Ferraro
Chao Jiang
S. J. McSweeney
Developer Joao F. Justo
Martin Z. Bazant
Efthimios Kaxiras
Vasily V Bulatov
Sidney Yip
Nigel Marks
Published on KIM 2021
How to Cite

This Model Driver originally published in [1-2] is archived in OpenKIM [3-5].

[1] Justo JF, Bazant MZ, Kaxiras E, Bulatov VV, Yip S. Interatomic potential for silicon defects and disordered phases. Phys Rev B. 1998;58:2539–50. doi:10.1103/PhysRevB.58.2539 — (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] Marks NA. Generalizing the environment-dependent interaction potential for carbon. Phys Rev B. 2000;63:035401. doi:10.1103/PhysRevB.63.035401 — (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.

[3] The environment-dependent interatomic potential (EDIP) potential v000. OpenKIM; 2021. doi:10.25950/a6a67b9f

[4] 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

[5] 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_783584031339_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.
EDIP_LAMMPS__MD_783584031339_000
DOI 10.25950/a6a67b9f
https://doi.org/10.25950/a6a67b9f
https://search.datacite.org/works/10.25950/a6a67b9f
KIM Item TypeModel Driver
KIM API Version2.2
Simulator Potential Compatibility
LAMMPS : edip — full
LAMMPS : edip/multi — full



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