ORB v3 Direct OMol
Fast neural network potential for organic molecules with direct force prediction. 4x faster inference for small molecular systems. Requires charge and spin state specification. Optimized for rapid molecular property calculations and screening.
| Version | 3.0.0 |
|---|---|
| Creator | Orbital Materials |
| Delivery | executable |
| Requirements | ram: 3GB; disk: 550MB |
Keywords
organic-chemistrymoleculessmall-moleculesfast-inferencedirect-predictiondrug-screeninglow-memory
Citation
Rhodes, B., Vandenhaute, S., Šimkus, V., Gin, J., Godwin, J., Duignan, T., & Neumann, M. (2025). Orb-v3: atomistic simulation at scale. arXiv:2504.06231