ORB v3 Conservative OMol
Neural network potential specialized for organic molecules and small molecular systems. Conservative mode provides high accuracy for molecular simulations. Requires charge and spin state specification for molecular systems.
| Version | 3.0.0 |
|---|---|
| Creator | Orbital Materials |
| Delivery | executable |
| Requirements | ram: 4GB; disk: 550MB |
Keywords
organic-chemistrymoleculessmall-moleculesdrug-designorganic-moleculesneural-network-potentialconservativehigh-accuracy
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