Dataset for Machine Learning Framework for Modeling Exciton-Polaritons in Molecular Materials
- 1. Los Alamos National Laboratory
Description
The data consists of several NumPy arrays saved in the binary format (npy files) with a total size of 108 MB. The details of these files are listed below.
|
Filename and path |
Description |
|
training/azo_R.npy |
Coordinates for training |
|
training/azo_Z.npy |
Atomic indices for training |
|
training/azo_E.npy |
Molecular energies for training |
|
training/azo_D.npy |
Transition dipoles for training |
|
training/azo_ScaledNACR.npy |
Non-adiabatic coupling vectors scaled by energy difference for training |
|
scan/azo_R.npy |
Coordinates for PES scan |
|
scan/azo_Z.npy |
Atomic indices for PES scan |
|
scan/azo_E.npy |
Molecular energies for PES scan |
|
scan/azo_D.npy |
Transition dipoles for PES scan |
|
scan/azo_ScaledNACR.npy |
Non-adiabatic coupling vectors scaled by energy difference for PES scan |
|
spectrum/azo_R.npy |
Coordinates for spectrum calculations |
|
spectrum/azo_Z.npy |
Atomic indices for spectrum calculations |
|
spectrum/azo_E.npy |
Molecular energies for spectrum calculations |
|
spectrum/azo_D.npy |
Transition dipoles for spectrum calculation |
Notes
Files
Files
(98.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:644c0b892ca5cb92f5fc09b0b68d39df
|
98.6 MB | Download |
Additional details
Related works
- Is compiled by
- Software: https://github.com/lanl/nexmd (URL)
- Is referenced by
- Software: https://github.com/lanl/hippynn (URL)
- Is supplement to
- Journal article: https://arxiv.org/abs/2306.02523 (URL)