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

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.

Energies and forces:H2O/MLFF/RPBE-D3/ML_AB – 64 water molecules,  654 configurations.H2O/MLFF/SCAN/ML_AB – 64 water molecules,  972 configurations.MAPbI3/MLFF/ML_AB – 8(MAPbI3),  1414 configurations, tetragonal and orthorhombic phase, SCAN.

Born effective charges:dimer/BEC/ – 2 water molecules, 150 configurations.H2O/BEC/ – 64 water molecules,  100 configurations.MAPbI3/BEC/ – 8(MAPbI3),  300 configurations, tetragonal, orthorhombic, and cubic phase.

Polarization:dimer/P/ – 2 water molecules, 1000 configurations.

See preprint for more details: 

https://doi.org/10.48550/arXiv.2404.19674