Dataset for Machine Learning Framework for Modeling Exciton-Polaritons in Molecular Materials

<p>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.</p> <table> <tbody> <tr> <td> <p><strong>Filename and path</strong></p> </td> <td> <p><strong>Description</strong></p> </td> </tr> <tr> <td> <p>training/azo_R.npy</p> </td> <td> <p>Coordinates for training</p> </td> </tr> <tr> <td> <p>training/azo_Z.npy</p> </td> <td> <p>Atomic indices for training</p> </td> </tr> <tr> <td> <p>training/azo_E.npy</p> </td> <td> <p>Molecular energies for training</p> </td> </tr> <tr> <td> <p>training/azo_D.npy</p> </td> <td> <p>Transition dipoles for training</p> </td> </tr> <tr> <td> <p>training/azo_ScaledNACR.npy</p> </td> <td> <p>Non-adiabatic coupling vectors scaled by energy difference for training</p> </td> </tr> <tr> <td> <p>scan/azo_R.npy</p> </td> <td> <p>Coordinates for PES scan</p> </td> </tr> <tr> <td> <p>scan/azo_Z.npy</p> </td> <td> <p>Atomic indices for PES scan</p> </td> </tr> <tr> <td> <p>scan/azo_E.npy</p> </td> <td> <p>Molecular energies for PES scan</p> </td> </tr> <tr> <td> <p>scan/azo_D.npy</p> </td> <td> <p>Transition dipoles for PES scan</p> </td> </tr> <tr> <td> <p>scan/azo_ScaledNACR.npy</p> </td> <td> <p>Non-adiabatic coupling vectors scaled by energy difference for PES scan</p> </td> </tr> <tr> <td> <p>spectrum/azo_R.npy</p> </td> <td> <p>Coordinates for spectrum calculations</p> </td> </tr> <tr> <td> <p>spectrum/azo_Z.npy</p> </td> <td> <p>Atomic indices for spectrum calculations</p> </td> </tr> <tr> <td> <p>spectrum/azo_E.npy</p> </td> <td> <p>Molecular energies for spectrum calculations</p> </td> </tr> <tr> <td> <p>spectrum/azo_D.npy</p> </td> <td> <p>Transition dipoles for spectrum calculation</p> </td> </tr> </tbody> </table>