Molecular Dynamics Simulation Data on Frenkel Defect Evolution in MAPbI3 Perovskite

A 67.6 MB dataset from figshare, last updated on 2026-04 09, containing results from finite-temperature molecular dynamics and metadynamics simulations. The work by Jgor Pensè Schone investigates the formation and evolution of Frenkel defects in the hybrid perovskite MAPbI3. The data provides free-energy profiles and mechanistic pathways for defects involving iodine, methylammonium, and lead species.

Use Cases

• Modeling defect self-healing mechanisms based on free-energy profiles for monovalent species.
• Analyzing the stability of lead-methylammonium antisite pairs based on thermodynamic trap data.
• Training ML models for defect prediction based on atomistic simulation trajectories.
• Benchmarking computational methods for defect evolution based on the provided mechanistic pathways.

Strengths

• Data size is 67.6 MB, indicating a substantial simulation output.
• Results are derived from combined finite-temperature molecular dynamics and enhanced-sampling metadynamics, suggesting methodological rigor.
• The dataset focuses on a prototypical material (MAPbI3) relevant to perovskite research.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The license (CC-BY-NC-4.0) restricts commercial use.

Provenance

Source

figshare, authored by Jgor Pensè Schone.

Collection Method

Generated via finite-temperature molecular dynamics and enhanced-sampling metadynamics simulations.

Time Range

Simulation timeframe not specified.

Freshness

Last updated 2026-04-09 20:13:46.

Geography

Not applicable (computational data).