colabfit/Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy

Cite this dataset

Tyagi, V., Pols, M., Brocks, G., and Tao, S. Halide Perovskite Ion Migration MLFF neutral iodide vacancy. ColabFit, 2025. https://doi.org/None

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_7q1jmfpf3q9g_0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org

---

Dataset Name

Halide Perovskite Ion Migration MLFF neutral iodide vacancy

Description

VASP machine-learning-force-field (ML_AB) training set for the CsPbI3 halide perovskite, covering migration of a neutral iodide vacancy. This is one of seven sister datasets from the same publication, each providing a VASP ML_AB training set for a slightly different characteristic of the CsPbI3 perovskite (the cubic-tetragonal phase transition and the migration of iodide vacancies and interstitials in neutral, positively charged, and negatively charged states), all generated to train machine-learned force fields for ion migration. Each configuration carries the total energy, atomic forces, and stress from VASP single-point reference calculations using the PBE functional with Grimme D3 dispersion and Becke-Johnson damping (PBE-D3-BJ), on 2x2x2 cubic supercells (~40 atoms). (Plane-wave cutoff and k-point details are reported only in the paper's Supporting Information.)

Dataset authors

Viren Tyagi, Mike Pols, Geert Brocks, Shuxia Tao

Publication

https://doi.org/10.1021/acs.jpclett.5c01139

Original data link

https://doi.org/10.5281/zenodo.19951919

License

CC-BY-4.0

Number of unique molecular configurations

2715

Number of atoms

105885

Elements included

Cs, I, Pb

Properties included

energy, atomic forces, cauchy stress

---

Usage

• ds.parquet : Aggregated dataset information.
• co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
• cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
• cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).
  

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• Parquet parsing: example code
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema