Energies, forces, and Born effective charges for water and MAPbI3 + Born effective charges and polarization data for a water dimer

<p>Datasets containing energies, forces, and Born effective charges for water and MAPbI3 in the VASP format (ML_AB, OUTCAR, and POSCAR), polarization data and Born effective charges for a water dimer are also included.</p> <p><strong>Energies and forces:</strong><br>H2O/MLFF/RPBE-D3/ML_AB &ndash; 64 water molecules,&nbsp; 654 configurations.<br>H2O/MLFF/SCAN/ML_AB &ndash; 64 water molecules,&nbsp; 972 configurations.<br>MAPbI3/MLFF/ML_AB &ndash; 8(MAPbI3),&nbsp; 1414 configurations, tetragonal and orthorhombic phase, SCAN.</p> <p><strong>Born effective charges:</strong><br>dimer/BEC/ &ndash; 2 water molecules, 150 configurations.<br>H2O/BEC/ &ndash; 64 water molecules,&nbsp; 100 configurations.<br>MAPbI3/BEC/ &ndash; 8(MAPbI3),&nbsp; 300 configurations, tetragonal, orthorhombic, and cubic phase.</p> <p><strong>Polarization:<br></strong>dimer/P/ &ndash; 2 water molecules, 1000 configurations.</p> <p>See preprint for more details:&nbsp;</p> <table> <tbody> <tr> <td><a href="https://doi.org/10.48550/arXiv.2404.19674">https://doi.org/10.48550/arXiv.2404.19674</a></td> </tr> </tbody> </table>