A universal graph deep learning interatomic potential for the periodic table
- PMID: 38177366
- DOI: 10.1038/s43588-022-00349-3
A universal graph deep learning interatomic potential for the periodic table
Abstract
Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a fundamental input for atomistic simulations. However, existing IAPs are either fitted to narrow chemistries or too inaccurate for general applications. Here we report a universal IAP for materials based on graph neural networks with three-body interactions (M3GNet). The M3GNet IAP was trained on the massive database of structural relaxations performed by the Materials Project over the past ten years and has broad applications in structural relaxation, dynamic simulations and property prediction of materials across diverse chemical spaces. About 1.8 million materials from a screening of 31 million hypothetical crystal structures were identified to be potentially stable against existing Materials Project crystals based on M3GNet energies. Of the top 2,000 materials with the lowest energies above the convex hull, 1,578 were verified to be stable using density functional theory calculations. These results demonstrate a machine learning-accelerated pathway to the discovery of synthesizable materials with exceptional properties.
© 2022. The Author(s), under exclusive licence to Springer Nature America, Inc.
References
-
- Weiner, P. K. & Kollman, P. A. AMBER: assisted model building with energy refinement. A general program for modeling molecules and their interactions. J. Comput. Chem. 2, 287–303 (1981). - DOI
-
- Case, D. A. et al. The AMBER biomolecular simulation programs. J. Comput. Chem. 26, 1668–1688 (2005). - DOI
-
- Rappe, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A. & Skiff, W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 114, 10024–10035 (1992). - DOI
-
- Behler, J. & Parrinello, M. Generalized neural-network representation of high-dimensional potential-energy surfaces. Phys. Rev. Lett. 98, 146401 (2007). - DOI
-
- Bartók, A. P., Payne, M. C., Kondor, R. & Csányi, G. Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons. Phys. Rev. Lett. 104, 136403 (2010). - DOI
Grants and funding
LinkOut - more resources
Full Text Sources
Other Literature Sources
Research Materials
Miscellaneous
