Fast and memory-efficient converter for the Materials Project Trajectory (MPtrj) dataset to extended XYZ format with element-based filtering.
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Updated
Jul 14, 2026 - Python
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material-project
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End-to-end pipeline for computed X-ray absorption spectra (XAS) from Materials Project, SQLite storage, spectral feature engineering, unsupervised clustering/similarity search, and ML models predicting oxidation state, coordination number, and bond length from spectral shape alone, served through a read-only API.
python machine-learning chemistry materials-science catalyst spectroscopy catalysis xas fastapi xanes material-project
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Updated
Jul 27, 2026 - Python
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