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PoreGCN

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29.7 MB

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History: 47 commits

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Add 3-stage CIF fallback: pymatgen → CifParser(occ_tol=2) → ASE

dee5407 verified 11 days ago

example_cifs
example_cifs: remove Zn-MOF-ChemSci2019 (replaced by dual-validated Tb-MOF) about 2 months ago
models
Initial PoreGCN web tool deployment about 2 months ago
.gitattributes

1.52 kB
initial commit about 2 months ago
3Dmol-min.js

513 kB
Initial PoreGCN web tool deployment about 2 months ago
README.md

3.69 kB
Initial PoreGCN web tool deployment about 2 months ago
app.py

66.9 kB
Fix GitHub link (MujeebOnawole/PoreGCN) + robust CIF fallback parser 11 days ago
atom_init.json

46.8 kB
Initial PoreGCN web tool deployment about 2 months ago
build_graph.py

22.1 kB
Add 3-stage CIF fallback: pymatgen → CifParser(occ_tol=2) → ASE 11 days ago
config.py

9.31 kB
Initial PoreGCN web tool deployment about 2 months ago
model.py

18 kB
Initial PoreGCN web tool deployment about 2 months ago
output.cif

2.29 kB
Initial PoreGCN web tool deployment about 2 months ago
packages.txt

16 Bytes
Initial PoreGCN web tool deployment about 2 months ago
requirements.txt

199 Bytes
requirements.txt: Mercury-style void isosurface (Path D, contact-surface mesh + attribution glyphs) about 2 months ago
setup_zeopp.py

10 kB
Use bundled Zeo++ tarball as primary source about 2 months ago
visualize.py

38.3 kB
visualize.py: Fast/Full XAI toggle + skip +0.00 cavity labels + About Ensembles and XAI explainer about 2 months ago
xai_engine.py

25 kB
xai_engine.py: load property_means from per-ensemble JSON; classify_scenario uses manuscript dual criteria (ratio>=0.70 OR mean signed direction) about 2 months ago
zeo++-0.3.tar.gz

4.83 MB
xet

Bundle Zeo++ source tarball (HF outbound network corrupts download) about 2 months ago