Shunshun Liu from the University of Virginia published this dataset in April 2026. It contains relaxation trajectories for all body-centered cubic high-entropy alloy crystal structures. The repository also includes 11 template special quasi-random structures.
Use Cases
- Training active learning models for property prediction based on relaxation trajectory data.
- Analyzing structural stability in refractory high-entropy alloys based on crystal structure trajectories.
- Benchmarking simulation methods using the provided template special quasi-random structures.
Strengths
- Includes relaxation trajectories for all BCC HEA crystal structures mentioned in the description.
- Provides 11 template special quasi-random structures for reference.
Limitations
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count is unknown, which may limit suitability assessment.
Provenance
- Source
- University of Virginia (Libra Data) Harvested Dataverse
- Collection Method
- Likely contains computational simulation data from materials science research.
- Time Range
- null
- Freshness
- Last updated 2026-04-20 14:46:18; freshness should be verified.
- Geography
- null