A robust Python module for predicting the synthesis conditions of MOFs. It determines potential crystal structures and thermodynamic stability from a set of reagents or recommends optimal synthesis conditions based on given crystal structures.
nlp machine-learning database cheminformatics metal-organic-frameworks microstrain pytorch-geometric synthesis-conditions thermodynamic-stability crystallite-size scherrer structure-to-name ase-to-pytorch-geometric pytorch-geometric-to-ase
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Updated
Sep 17, 2025 - Jupyter Notebook