Datasetpublic

colabfit/Halide_Perovskite_Ion_Migration_MLFF_phase_transition

Cite this dataset Tyagi, V., Pols, M., Brocks, G., and Tao, S. Halide Perovskite Ion Migration MLFF phase transition. 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_3qkh1wmrfjz8_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Halide_Perovskite_Ion_Migration_MLFF_phase_transition.

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Dataset Card

<details><summary>Cite this dataset </summary>Tyagi, V., Pols, M., Brocks, G., and Tao, S. Halide Perovskite Ion Migration MLFF phase transition. ColabFit, 2025. https://doi.org/None</details>

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/DS3qkh1wmrfjz80

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

https://materials.colabfit.org <br><hr>

Dataset Name

Halide Perovskite Ion Migration MLFF phase transition

Description

VASP machine-learning-force-field (MLAB) training set for the CsPbI3 halide perovskite, covering the cubic-tetragonal phase transition. This is one of seven sister datasets from the same publication, each providing a VASP MLAB 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

862

Number of atoms

34520

Elements included

Cs, I, Pb

Properties included

energy, atomic forces, cauchy stress <br> <hr>

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). <br>