The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Data Mining for New Two- and One-Dimensional Weakly Bonded Solids and Lattice-Commensurate Heterostructures
Abstract
Layered materials held together by weak interactions including van der Waals forces, such as graphite, have attracted interest for both technological applications and fundamental physics in their layered form and as an isolated single-layer. Only a few dozen single-layer van der Waals solids have been subject to considerable research focus, although there are likely to be many more that could have superior properties. To identify a broad spectrum of layered materials, we present a novel data mining algorithm that determines the dimensionality of weakly bonded subcomponents based on the atomic positions of bulk, three-dimensional crystal structures. By applying this algorithm to the Materials Project database of over 50,000 inorganic crystals, we identify 1173 two-dimensional layered materials and 487 materials that consist of weakly bonded one-dimensional molecular chains. This is an order of magnitude increase in the number of identified materials with most materials not known as two- or one-dimensional materials. Moreover, we discover 98 weakly bonded heterostructures of two-dimensional and one-dimensional subcomponents that are found within bulk materials, opening new possibilities for much-studied assembly of van der Waals heterostructures. Chemical families of materials, band gaps, and point groups for the materials identified in this work are presented. Point group and piezoelectricity in layered materials are also evaluated in single-layer forms. Three hundred and twen…
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GNoME-based discoveries increase the number of stable layered materials from approximately 1,000 to about 52,000.
“Methods from previous studies45 suggest that approximately 1,000 layered materials are stable compared with the Materials Project, whereas this number increases to about 52,000 with GNoME-based discoveries.”
From Scaling deep learning for materials discovery (2023) · cites this paper as [45]
To count the number of layered materials, the methodology developed in ref. 45 is used, made available through the pymatgen.analysis.dimensionality package with a default tolerance of 0.45 Å.
“To count the number of layered materials, we use the methodology developed in ref. 45, which is made available through the pymatgen.analysis.dimensionality package with a default tolerance of 0.45 Å.”
From Scaling deep learning for materials discovery (2023) · cites this paper as [45]
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Scaling deep learning for materials discovery
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Self-citationMachine Learning in Nanoscience: Big Data at Small Scales
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Metadata
- Authors
- Cheon, G., Duerloo, K.-A. N., Sendek, A. D., Porter, C., Chen, Y., & Reed, E. J.
- Affiliations
- Stanford University (US)
- Department of Applied Physics, ‡Department of Materials Science and Engineering, and §Department of Mechanical Engineering, Stanford University, Stanford, California 94305, United States
- Corresponding author
- Reed, Evan J.
- Venue
- Nano Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-02-15
- Volume
- 17
- Issue
- 3
- Pages
- 1915-1923
- ISSN
- 1530-6984 (ISSN-L)
- 1530-6992
- OpenAlex
- W2588722657
- Cited by
- 217
- References
- 5
- Citations by year
- 2026: 14 · 2025: 17 · 2024: 23 · 2023: 24 · 2022: 30 · 2021: 30 · 2020: 30 · 2019: 20 · 2018: 26 · 2017: 3
- FWCI
- 8.38
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Nano Letters (publishedVersion)
- PubMed (publishedVersion)
- Funders
- Army Research Office (W911NF-15-1-0570)
- Stanford University
- Office of Naval Research (N00014-15-1-2697)
- Division of Electrical, Communications and Cyber Systems (EECS-1436626)
- Division of Materials Research (DMR-1455050)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Materials Science › Materials Chemistry › 2D Materials and Applications
- Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Crystal Structures and Properties
- Keywords
- two-dimensional materials, one-dimensional molecular chains, van der Waals heterostructures, layered materials, data mining algorithms, Materials Project database, point groups, band gap, inorganic crystals
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