Automated High-Throughput Wannierisation for 200 Bulk Crystalline Materials

A dataset of 200 bulk crystalline materials spanning a wide structural and chemical space, used to test an automated workflow for generating Maximally-localised Wannier functions (MLWFs). The workflow, implemented in an AiiDA environment by Valerio Vitale of the University of Cambridge, assesses MLWF quality by comparing band-structure interpolation accuracy against full first-principles calculations.

Use Cases

• Testing automated MLWF generation procedures based on the selected columns of the density matrix method.
• Benchmarking band-structure interpolation accuracy for diverse materials as mentioned in the description.
• Developing scale-bridging tight-binding models for advanced materials properties.
• Integrating robust Wannierisation into high-throughput computational workflows.

Strengths

• Covers 200 bulk crystalline materials, providing a broad testbed.
• Includes a full virtual machine to reproduce all first-principles and atomistic simulations.
• Workflow implementation details for the AiiDA platform are provided.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

University of Cambridge

Collection Method

Generated via first-principles calculations and an automated AiiDA workflow.