MACE-MatPES-PBE-0
Foundation model trained on the MatPES database using PBE functional with D3 dispersion correction. Optimized for accurate materials property predictions with consistent PBE-level energetics. Covers 89 elements.
| Version | 1.0.0 |
|---|---|
| Creator | ACEsuit |
| Delivery | executable |
| Requirements | ram: 8GB; disk: 500MB |
Features
- Single-point energy calculations
- Force predictions
- Stress tensor calculations
- Geometry optimization
- Periodic boundary conditions
- PBE-consistent energetics
- D3 dispersion included
Keywords
matpesPBEdispersion-correctedD3materials-scienceVASP
Citation
Batatia, I., et al. (2024). MACE-MatPES: Machine Learning Potentials for Materials at the PES Level.