Published March 22, 2026
| Version v1.0.2
Software
Open
chalcogenide-perovskite-screening
Authors/Creators
Description
chalcogenide-perovskite-screening is a Python package and analysis pipeline for ML-guided screening of chalcogenide perovskites (ABX3, X = S, Se) as solar energy materials. It integrates a SISSO-derived tolerance factor, CrystaLLM crystal structure generation, a GCNN crystal-likeness scorer, CrabNet bandgap prediction, and multi-objective sustainability screening (HHI, supply risk, ESG scores) to identify experimentally viable absorber candidates for photovoltaic applications.
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Files
GarzonDiegoFEUP/chalcogenide-perovskite-screening-v1.0.2.zip
Files
(3.0 GB)
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md5:bea3b2bec9f1e4eccb95a862f7432729
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Additional details
Related works
- Is supplement to
- Software: https://github.com/GarzonDiegoFEUP/chalcogenide-perovskite-screening/tree/v1.0.2 (URL)