Model and Data for Limits to Short-Range Order in Lithium-Ion Cathode Materials

Alexander G. Squires from University College London provides raw data and a production model for a paper on disordered rock salt cathode materials. The dataset includes VASP calculation data and a fitted cluster expansion model for analyzing short-range order suppression. The model and data are packaged for use with the icet and pymatgen Python libraries.

Use Cases

• Fit new cluster expansion models based on the provided raw VASP calculation data.
• Analyze formation energies of training structures using the provided elemental reference calculations.
• Load and manipulate the published cluster expansion model for further analysis or prediction.
• Validate computational methods for disordered rock salt systems against the published training data.

Strengths

• Includes the final cluster expansion model used for analysis in the associated published paper.
• Provides raw VASP calculation data used to fit the model, stored as ComputedStructureEntry objects.
• Contains elemental reference calculations for determining formation energies of training structures.

Limitations

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

Provenance

Source

University College London

Collection Method

VASP calculations and cluster expansion modeling for a specific research paper.