property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | metadata string | has_forces bool | has_stress bool | element_filter string |
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End of preview. Expand in Data Studio
Cite this dataset
Tyagi, V., Pols, M., Brocks, G., and Tao, S. Halide Perovskite Ion Migration MLFF positive iodide interstitial. ColabFit, 2025. https://doi.org/None
Cite this dataset
Tyagi, V., Pols, M., Brocks, G., and Tao, S. Halide Perovskite Ion Migration MLFF positive iodide interstitial. ColabFit, 2025. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
Halide Perovskite Ion Migration MLFF positive iodide interstitial
Description
VASP machine-learning-force-field (ML_AB) training set for the CsPbI3 halide perovskite, covering migration of a positively charged iodide interstitial. 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
2176
Number of atoms
89216
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. Ifcs/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:
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