MLFF Training Dataset for six Perovskite Systems APbX3 (A=Cs, MA, FA; X = Br, I)

Local configuration ML_AB files in VASP format, calculated with (on-the-fly selection) DFT calculations. r2SCAN exchange-correlation functional is used. The local configurations cover the following phases of each material. CsPbI3: cubic (a0a0a0), tetragonal (a0a0c+), orthorhombic (a-a-c+) CsPbBr3: cubic (a0a0a0), tetragonal (a0a0c+), orthorhombic (a-a-c+) MAPbI3: cubic (a0a0a0), tetragonal (a0a0c-), orthorhombic (a-a-c+) MAPbBr3: cubic (a0a0a0), tetragonal (a0a0c-), orthorhombic (a-a-c+) FAPbI3: cubic (a0a0a0), tetragonal (a0a0c+), orthorhombic (a+a+a+) FAPbBr3: cubic (a0a0a0), tetragonal (a0a0c+), orthorhombic (a+a+a+)