Search for Low-Periodic Substructures: 694 New 2D Materials from 48,504 Crystals

Pavel N. Zolotarev's dataset contains results from a computational screening method applied to 48,504 preselected experimental crystal structures. The analysis identified 694 previously unreported 2D materials belonging to 530 structural prototypes and provides estimates of interlayer binding energy. The dataset was last updated on May 5, 2026.

Use Cases

• Screening for exfoliable layered crystals based on the described Voronoi partition and bond valence theory method.
• Estimating interlayer binding energy for candidate 2D materials as a computational screening parameter.
• Identifying structural prototypes for newly discovered 2D materials from the 530 reported types.
• Validating computational methods for layer identification against literature and ab initio results.
• Analyzing the structural and electronic properties of isolated layers using the provided ab initio simulation overview.

Strengths

• The dataset is derived from a large set of 48,504 preselected experimental crystal structures.
• The method identified 694 previously unreported 2D materials.
• The results are validated against literature and ab initio results.
• The dataset provides an approximate estimate of interlayer binding energy suitable for screening.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset's 85.4 MB size suggests it is relatively small, potentially limiting the depth of included data.

Provenance

Source

figshare, author Pavel N. Zolotarev

Collection Method

Computational screening via crystal graph construction, Voronoi partition, bond valence theory, and iterative removal of weak links.

Freshness

Last updated 2026-05-05 19:16:01; freshness should be verified.