Dataset for: Adapting Explainable Machine Learning to Study Mechanical Properties of Two-Dimensional Hybrid Halide Perovskites

This archive contains the in plane and out of plane Young's moduli (complete with respective VASP in and outputs) for 154 n=1 and 30 n>1 2D  hybrid organic and inorganic perovskites. The data was used in the publication "Adapting Explainable Machine Learning to Study Mechanical Properties of Two-Dimensional Hybrid Halide Perovskites".

Computational settings for the calculations were:

Perdew-Burke-Ernzerhof (PBE) exchange-correlation with Tkatchenko-Scheffler (TS) van der Waals (vdW) correctionsProjector augmented-wave (PAW) method for the description of interactions between core and valence electrons.A plane wave cutoff energy of 520 eVA Γ-centered Monkhorst-Pack k-point mesh with a grid spacing of 2π × 0.040 Å−1 Geometry optimizations were performed until energy and residual forces fell below 10−6 eV and 0.001 eV/ Å, respectively.