Dataset for Melting Behavior and Phase Stability of CaO from Neural Network Potentials

This dataset contains atomic configurations, energies, forces, and stress tensors in .example files (JSON format) used for the study of CaO melting properties via neural network potentials. The dataset includes ~12000 structures divided in:- Solid configurations (3×3×3 supercells, 300–3000 K) (Solid_exa.tar.gz)- Liquid configurations (3×3×3 supercells, 3000–6000 K) (Liquid_exa.tar.gz)- Equation of State (−20 to +20 GPa) (Press_exa.tar.gz)- Defected (void-containing) structures (Void_exa.tar.gz)- Solid-liquid interfaces configurations (Inter_exa.tar.gz) All data are formatted for compatibility with PANNA and include: atomic positions, forces, energy, and stress tensors. This dataset supports the results presented in Melting Behavior and Phase Stability of CaO from Neural Network Potentials paper