| _version_ | 1866901572079845376 |
|---|---|
| author | Menescardi, Francesca |
| author_facet | Menescardi, Francesca |
| contents | <p>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.</p> <p>The dataset includes ~12000 structures divided in:<br>- Solid configurations (3×3×3 supercells, 300–3000 K) (Solid_exa.tar.gz)<br>- Liquid configurations (3×3×3 supercells, 3000–6000 K) (Liquid_exa.tar.gz)<br>- Equation of State (−20 to +20 GPa) (Press_exa.tar.gz)<br>- Defected (void-containing) structures (Void_exa.tar.gz)<br>- Solid-liquid interfaces configurations (Inter_exa.tar.gz) </p> <p>All data are formatted for compatibility with PANNA and include: atomic positions, forces, energy, and stress tensors.</p> <p>This dataset supports the results presented in Melting Behavior and Phase Stability of CaO from Neural Network Potentials paper</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_19814455 |
| institution | Zenodo |
| language | |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Dataset for Melting Behavior and Phase Stability of CaO from Neural Network Potentials Menescardi, Francesca CaO melting LAMMPS PANNA DFT neural network potentials molecular dynamics <p>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.</p> <p>The dataset includes ~12000 structures divided in:<br>- Solid configurations (3×3×3 supercells, 300–3000 K) (Solid_exa.tar.gz)<br>- Liquid configurations (3×3×3 supercells, 3000–6000 K) (Liquid_exa.tar.gz)<br>- Equation of State (−20 to +20 GPa) (Press_exa.tar.gz)<br>- Defected (void-containing) structures (Void_exa.tar.gz)<br>- Solid-liquid interfaces configurations (Inter_exa.tar.gz) </p> <p>All data are formatted for compatibility with PANNA and include: atomic positions, forces, energy, and stress tensors.</p> <p>This dataset supports the results presented in Melting Behavior and Phase Stability of CaO from Neural Network Potentials paper</p> |
| title | Dataset for Melting Behavior and Phase Stability of CaO from Neural Network Potentials |
| topic | CaO melting LAMMPS PANNA DFT neural network potentials molecular dynamics |
| url | https://doi.org/10.5281/zenodo.19814455 |