Dataset for Machine Learning Framework for Modeling Exciton-Polaritons in Molecular Materials
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下载链接：
https://zenodo.org/record/7076419
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资源简介：
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
创建时间：
2023-09-27
