| Title
A single sentence description.
|
QUIP Model Driver v000 |
|---|---|
| Description | Model driver for the QUIP library.\n\nQUIP git version: b0e43eb\nSubmodule path 'src/GAP': checked out '6c3375f'\nSubmodule path 'src/GAP/soap_turbo': checked out '03f9d82'\nSubmodule path 'src/fox': checked out 'b5b69ef'\n Drs. Noam Bernstein, Gábor Csányi, Alessandro De Vita, and James Kermode were the main developers of the libAtoms/QUIP framework used by the model driver. Drs. Albert Bartók-Pártay, Gábor Csányi, Risi Kondor, and Mike Payne were the original developers of the Gaussian approximation potential (GAP) interatomic potential method. Dr. Miguel Caro was the developer of the turbo-SOAP descriptor used by some GAP potentials. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Content Origin | https://github.com/libAtoms/QUIP |
| Content Other Locations | https://libatoms.github.io/QUIP |
| Contributor |
Noam Bernstein |
| Maintainer |
Noam Bernstein |
| Developer |
Gabor Csanyi James Kermode Noam Bernstein Albert P. Bartók-Pártay Miguel A. Caro Michael C. Payne Risi Kondor Alessandro De Vita |
| Published on KIM | 2023 |
| How to Cite |
This Model Driver originally published in [1-3] is archived in OpenKIM [4-6]. [1] Csányi G, Winfield S, Kermode JR, De Vita A, Comisso A, Bernstein N, et al. Expressive Programming for Computational Physics in Fortran 95+. IoP Comput Phys Newsletter. 2007;:Spring 2007. — (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] Bartók AP, Payne MC, Kondor R, Csányi G. Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons. Phys Rev Lett. 2010Apr;104(13):136403. doi:10.1103/PhysRevLett.104.136403 [3] Caro MA. Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials. Phys Rev B [Internet]. 2019Jul;100(2):024112. Available from: https://link.aps.org/doi/10.1103/PhysRevB.100.024112 doi:10.1103/PhysRevB.100.024112 [4] Csanyi G, Kermode J, Bernstein N, Bartók-Pártay AP, Caro MA, Payne MC, et al. QUIP Model Driver v000. OpenKIM; 2023. doi:10.25950/c284446c [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 Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MD_915965102628_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.
| QUIP__MD_915965102628_000 |
| DOI |
10.25950/c284446c https://doi.org/10.25950/c284446c https://commons.datacite.org/doi.org/10.25950/c284446c |
| KIM Item Type | Model Driver |
| KIM API Version | 2.2 |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Fortran |
| QUIP_GAP_Xu_2003_Pt__MO_370837021112_000 |
| QUIP__MD_915965102628_000.txz | Tar+XZ | Linux and OS X archive |
| QUIP__MD_915965102628_000.zip | Zip | Windows archive |