MACE-OFF-23 Organic Force Field
Specialized foundation model for organic molecules and molecular crystals. Trained on SPICE and custom organic datasets with high accuracy for drug-like molecules, polymers, and organic materials. Supports 10 common organic elements.
| Version | 1.0.0 |
|---|---|
| Creator | ACEsuit |
| Delivery | executable |
| Requirements | ram: 8GB; disk: 400MB |
Features
- Single-point energy calculations
- Force predictions
- Stress tensor calculations
- Geometry optimization
- Periodic boundary conditions
- Optimized for organic chemistry
Keywords
organic-chemistrydrug-discoverymolecular-crystalsforce-fieldSPICEpolymers
Citation
Kovács, D.P., et al. (2023). MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules.