carbon-lab/optical-cupc

Packaged data companion for:

Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules PRL DOI: 10.1103/rfgg-ffyz · HF paper: 2509.01734

Interactive demo: carbon-lab/cupc-optical-model
Library: WSU-Carbon-Lab/dft-learn · release v1.1

What is in this repo

Path	Contents
data/csv/	DFT stick tables (isotropic / tensor components), cluster Gaussians, initial vs refined pWave1D parameters, edited angle-resolved NEXAFS
data/geometry/	CuPc XYZ/CIF and C1–C16 excitation-center index map
data/dft/sites/c{1..16}/	StoBe site packs: cNgnd.inp, XrayT001.out, cNxas.out (full SCF .out trees omitted)
data/atlas/	Atlas polarization CSVs for CuPc/CuI (TRANS) and CuPc/Si (TEY)
data/igor/figures/	Curated Igor .pxp figure experiments
data/igor/procedures/	Clustering / filtering .ipf procedures
data/citations/	Provenance and key citation metadata
data/manifest.json	Path, size, and short content hash for each file

Quick load (Python)

from huggingface_hub import hf_hub_download
import pandas as pd

sticks = pd.read_csv(
    hf_hub_download("carbon-lab/optical-cupc", "data/csv/cupc_sticks_tensor.csv")
)
gaussians = pd.read_csv(
    hf_hub_download("carbon-lab/optical-cupc", "data/csv/cluster_gaussians.csv")
)
xyz = hf_hub_download("carbon-lab/optical-cupc", "data/geometry/CuPc.xyz")

Static file URLs (no SDK):

https://huggingface.co/carbon-lab/optical-cupc/resolve/main/data/csv/cupc_sticks_tensor.csv
https://huggingface.co/carbon-lab/optical-cupc/resolve/main/data/geometry/CuPc.xyz

Experimental spectra (also on Zenodo / Atlas)

Sample	Packing	Atlas	Mode	Zenodo
CuPc on CuI	brickstone	fekpakf0	TRANS	10.5281/zenodo.21299145
CuPc on Si	herringbone	4hdtjecp	TEY	10.5281/zenodo.21299147

Citation

Please cite the paper. Cite the software release for the source code, and optionally this Hub repo for the packaged data dump.

@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_cupc_hf,
  title={optical-cupc: packaged CuPc NEXAFS / DFT / clustering assets},
  author={{WSU Carbon Lab}},
  year={2026},
  howpublished={\url{https://huggingface.co/carbon-lab/optical-cupc}},
  note={Companion data for arXiv:2509.01734},
}