carbon-lab/optical-znpc

WSU Carbon Lab · Brian A. Collins · Scholar

ZnPc companion data for the optical-tensor / clustering workflow and for XRR optical-constant fitting.

Paper methodology: Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules
Demo Space: carbon-lab/znpc-optical-model
Library: dft-learn v1.1

Root CSVs (do not move)

These paths are part of the fitting workflow API — keep them at the repository root:

File	Role
dft.csv	DFT-derived optical index channels (n_xx, n_zz, …)
dft_beta.csv	DFT β tensor channels
exp.csv	Experimental optical index channels
exp_bets.csv	Experimental β tensor channels

from huggingface_hub import hf_hub_download
import pandas as pd

exp = pd.read_csv(hf_hub_download("carbon-lab/optical-znpc", "exp.csv"))
dft = pd.read_csv(hf_hub_download("carbon-lab/optical-znpc", "dft.csv"))

Packaged demo assets (data/)

Path	Contents
data/csv/	DFT sticks, cluster Gaussians, param-change, edited TEY NEXAFS
data/geometry/	ZnPc XYZ/CIF and C1–C4 excitation-center map
data/dft/sites/c{1..4}/	StoBe site packs (CNgnd.inp, XrayT001.out, CNxas.out)
data/igor/	Curated clustering .pxp + procedures
data/citations/	Provenance and key citations

Citation

@misc{murcia2025quantitativebondtraceableresonantxray,
  title={Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules},
  author={Victor Murcia and Obaid Alqahtani and Harlan Heilman and Brian A. Collins},
  year={2025},
  eprint={2509.01734},
  archivePrefix={arXiv},
  primaryClass={cond-mat.mtrl-sci},
  url={https://arxiv.org/abs/2509.01734},
  doi={10.1103/rfgg-ffyz},
}

@software{dftlearn_v1_1,
  title = {dft-learn: Machine learning from DFT calculations on organic molecules},
  author = {{WSU Carbon Lab}},
  version = {1.1.0},
  year = {2025},
  url = {https://github.com/WSU-Carbon-Lab/dft-learn},
  note = {Release v1.1, \url{https://github.com/WSU-Carbon-Lab/dft-learn/releases/tag/v1.1}},
}

@misc{optical_znpc_hf,
  title={optical-znpc: ZnPc optical constants and clustering assets},
  author={{WSU Carbon Lab}},
  year={2026},
  howpublished={\url{https://huggingface.co/carbon-lab/optical-znpc}},
  note={Companion data for ZnPc XRR / NEXAFS workflow; root CSVs for fitting},
}