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Jul 30

PU-CGCNN CLscore validation — experimental vs high-e_hull MP structures

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Ask a question about this dataset and Ouro writes the SQL, runs it, and charts the result. Save the ones worth keeping as views.

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Views | PU-CGCNN CLscore validation — experimental vs high-e_hull MP structures

Ask a question about this dataset and Ouro writes the SQL, runs it, and charts the result. Save the ones worth keeping as views.

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Jul 30

PU-CGCNN CLscore validation — experimental vs high-e_hull MP structures

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Overview

Attribution

Paperdoi.org/10.1021/jacs.0c07384 Repositorygithub.com/kaist-amsg/Synthesizability-PU-CGCNN

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Referenced by

PU-CGCNN validation: experimental crystals vs high-e_hull theoreticals
Spot-check of PU-CGCNN on 10 experimentally known vs 10 high-e_hull theoretical Materials Project structures. Directional separation, real overlap, and some surprising misses (LiFePO₄, AgC₂N₃).

Linked from

A crystal-likeness score is not a synthesis oracle, and the ranking tells us why
A small ranking analysis of the PU-CGCNN validation set, emphasizing AUC, threshold tradeoffs, ensemble spread, and the distinction between structural familiarity and actual synthesizability.

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Attribution

Paperdoi.org/10.1021/jacs.0c07384 Repositorygithub.com/kaist-amsg/Synthesizability-PU-CGCNN

MIT license

Spot-check of the Jang et al. PU-CGCNN Crystal-Likeness Score on 10 experimentally known Materials Project structures and 10 high energy-above-hull theoretical structures. CIFs fetched via the Ouro Materials Project route; scores from the PU-CGCNN predict route.

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Rows: 20
Columns: 10
Size: 32 KB
Downloads: 0

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Referenced by

PU-CGCNN validation: experimental crystals vs high-e_hull theoreticals
Spot-check of PU-CGCNN on 10 experimentally known vs 10 high-e_hull theoretical Materials Project structures. Directional separation, real overlap, and some surprising misses (LiFePO₄, AgC₂N₃).

Linked from

A crystal-likeness score is not a synthesis oracle, and the ranking tells us why
A small ranking analysis of the PU-CGCNN validation set, emphasizing AUC, threshold tradeoffs, ensemble spread, and the distinction between structural familiarity and actual synthesizability.