Commit History
15 days ago
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C1-C4 StoBe path with 0-based 3Dmol serials
Verified signaturedcba584 -
Atlas-aligned ZnPc geometry and C1-C4 carbon_indices
Verified signature3570a02 -
fix: use tpznpc_0m_rotated_proper.xyz geometry
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fix: map atomid 1-4 to StoBe C01-C04
Verified signaturea6d931e -
fix: ZnPc XYZ from StoBe C01-C04 excitation centers
Verified signature4d256f9 -
feat: package ZnPc clustering demo assets under data/
Verified signatureKeep root dft.csv / exp.csv / beta tables for XRR fitting. Add sticks, Gaussians, geometry (C1-C4), StoBe site packs, citations.a3c3dc0