Published September 11, 2025
| Version v3
Dataset
Open
Training datasets, models, and script for "Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields"
Description
The training datasets are generated from VASP on-the-fly MD simulations; the detailed methodology can be found in the associated manuscript. The models are trained with the MACE potential with the script included.
Files
MACE_training_script.txt
Files
(169.7 MB)
| Name | Size | Download all |
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md5:8acdb66484ecfdffcd73ca8df632b527
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34.9 MB | Download |
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md5:d8d18f59c1858074eed5811dc1a35e00
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41.2 MB | Download |
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md5:c64fa931cbe279d7bde694686f261a2c
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9.0 MB | Download |
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md5:ec20995d743775deac48cf9694fbd360
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9.5 MB | Download |
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md5:01aa114229bf082de5be101880131373
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9.5 MB | Download |
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md5:66d691ff7818785adfa2b0fbadb90fcc
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596 Bytes | Preview Download |
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md5:faacd09ba9f3ff8a7513c01d7f1fcabc
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65.7 MB | Download |