Scientific Data Curation Team created a database of electric field gradients calculated using density functional theory. The dataset includes both human-readable and machine-readable metadata files. The specific size, row count, and temporal coverage of the underlying data are not detailed in the provided metadata record.
Use Cases
- Benchmarking quantum chemistry software based on electric field gradient calculations.
- Training machine learning models for predicting molecular properties based on DFT-derived data.
- Analyzing relationships between molecular structure and electric field gradients for materials design.
Strengths
- Includes both human-readable (CSV) and machine-readable (JSON) metadata formats.
- Published under an Open Access (green) license, facilitating reuse.
Limitations
- Row count is unknown, which may limit suitability assessment.
- Column-level documentation is absent; field semantics must be inferred after download.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- Scientific Data Curation Team
- Collection Method
- Likely contains data generated from density functional theory simulations.