The DOI matches its Crossref record; 157 of the 157 references it cites were found in a registry or an index.
Machine Learning Interatomic Potentials as Emerging Tools for Materials Science
Open accessAbstract
Atomic‐scale modeling and understanding of materials have made remarkable progress, but they are still fundamentally limited by the large computational cost of explicit electronic‐structure methods such as density‐functional theory. This Progress Report shows how machine learning (ML) is currently enabling a new degree of realism in materials modeling: by “learning” electronic‐structure data, ML‐based interatomic potentials give access to atomistic simulations that reach similar accuracy levels but are orders of magnitude faster. A brief introduction to the new tools is given, and then, applications to some select problems in materials science are highlighted: phase‐change materials for memory devices; nanoparticle catalysts; and carbon‐based electrodes for chemical sensing, supercapacitors, and batteries. It is hoped that the present work will inspire the development and wider use of ML‐based interatomic potentials in diverse areas of materials research.
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Cited by
Unke, O. T., Chmiela, S., Sauceda, H. E., Gastegger, M., Poltavsky, I., Schütt, K. T., Tkatchenko, A., & Müller, K.-R. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01111 · Cited by 1,647
The stiffness of living tissues and its implications for tissue engineering
Guimarães, C. F., Gasperini, L., Marques, A. P., & Reis, R. L. (2020) · Nature Reviews Materials · doi:10.1038/s41578-019-0169-1 · Cited by 1,515
Four Generations of High-Dimensional Neural Network Potentials
Behler, J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c00868 · Cited by 873
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
Lithium Batteries and the Solid Electrolyte Interphase (SEI)—Progress and Outlook
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Metadata
- Authors
- Deringer, V. L., Caro, M. A., & Csányi, G.
- Venue
- Advanced Materials
- Publisher
- Wiley
- Published
- 2019-09-05
- Volume
- 31
- Issue
- 46
- Pages
- e1902765-e1902765
- ISSN
- 0935-9648 (ISSN-L)
- 1521-4095
- OpenAlex
- W2971894235
- Cited by
- 1,036
- References
- 157
- FWCI
- 21.36
- Type
- journal article
- Language
- en
- Open access
- bronze
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