Abstract
SAND2024-13788O
pyKinML software is used to train neural net potential energy surfaces for hydrocarbon molecules. The models study reaction kinetics but can be used for other purposes as well, such as running molecular dynamics simulation. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
- Developers:
-
Najm, Habib [1][2][3] ; Zador, Judit [1][2][3] ; Aliod, Carles [1][2][3] ; Devereux, Christian [1][2][3]
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- Release Date:
- 2024-05-09
- Project Type:
- Open Source, Publicly Available Repository
- Software Type:
- Scientific
- Programming Languages:
-
python
- Version:
- 1.0.2
- Licenses:
-
BSD 2-clause "Simplified" License
- Sponsoring Org.:
-
USDOEPrimary Award/Contract Number:NA0003525
- Code ID:
- 155654
- Site Accession Number:
- SCR #3008.0
- Research Org.:
- Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
- Country of Origin:
- United States
Citation Formats
Najm, Habib, Zador, Judit, Aliod, Carles, and Devereux, Christian.
pyKinML.
Computer Software.
https://github.com/sandialabs/pykinml.
USDOE.
09 May. 2024.
Web.
doi:10.11578/dc.20250515.3.
Najm, Habib, Zador, Judit, Aliod, Carles, & Devereux, Christian.
(2024, May 09).
pyKinML.
[Computer software].
https://github.com/sandialabs/pykinml.
https://doi.org/10.11578/dc.20250515.3.
Najm, Habib, Zador, Judit, Aliod, Carles, and Devereux, Christian.
"pyKinML." Computer software.
May 09, 2024.
https://github.com/sandialabs/pykinml.
https://doi.org/10.11578/dc.20250515.3.
@misc{
doecode_155654,
title = {pyKinML},
author = {Najm, Habib and Zador, Judit and Aliod, Carles and Devereux, Christian},
abstractNote = {SAND2024-13788O
pyKinML software is used to train neural net potential energy surfaces for hydrocarbon molecules. The models study reaction kinetics but can be used for other purposes as well, such as running molecular dynamics simulation. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.},
doi = {10.11578/dc.20250515.3},
url = {https://doi.org/10.11578/dc.20250515.3},
howpublished = {[Computer Software] \url{https://doi.org/10.11578/dc.20250515.3}},
year = {2024},
month = {may}
}