pyKinML
- 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)
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.
- Site Accession Number:
- SCR #3008.0
- Software Type:
- Scientific
- License(s):
- BSD 2-clause "Simplified" License
- Programming Language(s):
- python
- Research Organization:
- Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOEPrimary Award/Contract Number:NA0003525
- DOE Contract Number:
- NA0003525
- Code ID:
- 155654
- OSTI ID:
- code-155654
- Country of Origin:
- United States
Similar Records
TorchBraid
Spiking Markov Reward Process v.0.1
Confronting Domain Shift in Trained Neural Networks
Software
·
Mon Jun 08 20:00:00 EDT 2020
·
OSTI ID:code-47108
Spiking Markov Reward Process v.0.1
Software
·
Sun Jun 16 20:00:00 EDT 2024
·
OSTI ID:code-144715
Confronting Domain Shift in Trained Neural Networks
Software
·
Mon Dec 13 19:00:00 EST 2021
·
OSTI ID:code-94297