A Novel NPT Thermodynamic Integration Scheme for Crystalline Solids

A dataset containing results from a novel thermodynamic integration scheme for calculating Gibbs free energies of crystalline solids. The data, authored by Karel L. K. De Witte and shared on figshare, compares the new NPT-based method with conventional approaches using case studies on ice polymorphs and CsPbI3. The dataset was last updated on June 4, 2026.

Use Cases

• Benchmarking new thermodynamic integration methods based on the described NPT reference scheme.
• Validating Gibbs free energy calculations for solids with complex cell-shape behavior, as demonstrated for CsPbI3.
• Comparing computational cost and workflow simplicity between different thermodynamic integration approaches.

Strengths

• The dataset is associated with a methodological advancement described in detail, specifically a novel NPT reference scheme.
• It includes comparative case studies on two distinct material systems: ice polymorphs and CsPbI3.
• The dataset is licensed under CC-BY-NC-4.0, allowing for clear non-commercial reuse.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset size is 6.3 MB, indicating a relatively small scale.

Provenance

Source

figshare

Collection Method

Results from computational simulations comparing thermodynamic integration schemes.

Freshness

Last updated 2026-06-04 21:04:21