SSSP: Standard Solid State Pseudopotentials Library for Materials Modeling

SSSP is a library of pseudopotentials for density functional theory calculations, optimized for precision and efficiency in materials modeling. The dataset contains verification calculations including phonon frequencies, band structures, cohesive energies, and equations of state, with provenance stored by AiiDA. It was developed by Gianluca Prandini at École Polytechnique Fédérale de Lausanne.

Use Cases

• High-throughput materials screening based on the efficiency-optimized pseudopotential set.
• High-precision materials modeling based on the precision-optimized pseudopotential set.
• Verifying pseudopotential libraries based on criteria like all-electron equations of state and plane-wave convergence tests.
• Benchmarking computational materials science workflows using the provided database of calculations.

Strengths

• The SSSP precision library is described as the most accurate open-source pseudopotential library available.
• The dataset includes a database of calculations with full provenance, as stored by AiiDA.
• Pseudopotentials are verified against multiple independent criteria including equations of state and convergence tests.

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

École Polytechnique Fédérale de Lausanne

Collection Method

Calculations performed and stored with AiiDA, a workflow management platform for computational science.