# References for data and software obtained via cifkit
# https://bobleesj.github.io/cifkit/
#
# When you use the OLED table (CSV / Oliynyk API), consider citing the
# dataset paper. When you use CIF geometry / coordination features,
# consider citing the cifkit JOSS paper. Citing both is appropriate if
# you used both.

## OLED (Oliynyk elemental data) - composition features

Lee, S., Chen, C., Garcia, G., & Oliynyk, A. (2024). Machine learning
descriptors in materials chemistry used in multiple experimentally
validated studies: Oliynyk elemental property dataset. Data in Brief,
53, 110178. https://doi.org/10.1016/j.dib.2024.110178

@article{Lee2024OLED,
  author  = {Lee, Sangjoon and Chen, C. and Garcia, G. and Oliynyk, Anton},
  title   = {Machine learning descriptors in materials chemistry used in
             multiple experimentally validated studies: Oliynyk elemental
             property dataset},
  journal = {Data in Brief},
  year    = {2024},
  volume  = {53},
  pages   = {110178},
  doi     = {10.1016/j.dib.2024.110178},
  url     = {https://doi.org/10.1016/j.dib.2024.110178}
}

## Related dataset - AB-stacking intermetallic prototype structures

Selvaratnam, B., Jaffal, E. I., Shiryaev, D., & Oliynyk, A. O. (2025).
Dataset of prototype structures adopted by intermetallic compounds with
AB stacking. Data in Brief, 63, 112138.
https://doi.org/10.1016/j.dib.2025.112138
ScienceDirect:
https://www.sciencedirect.com/science/article/pii/S2352340925008595

@article{Selvaratnam2025ABstacking,
  author  = {Selvaratnam, Balaranjan and Jaffal, Emil I. and Shiryaev,
             Danila and Oliynyk, Anton O.},
  title   = {Dataset of prototype structures adopted by intermetallic
             compounds with AB stacking},
  journal = {Data in Brief},
  year    = {2025},
  volume  = {63},
  pages   = {112138},
  doi     = {10.1016/j.dib.2025.112138},
  url     = {https://doi.org/10.1016/j.dib.2025.112138},
  note    = {Also:
             https://www.sciencedirect.com/science/article/pii/S2352340925008595}
}

## cifkit - CIF geometry, coordination, sites

Lee, S., & Oliynyk, A. O. (2024). cifkit: A Python package for
coordination geometry and atomic site analysis. Journal of Open Source
Software, 9(103), 7205. https://doi.org/10.21105/joss.07205

@article{Lee2024cifkit,
  author  = {Lee, Sangjoon and Oliynyk, Anton O.},
  title   = {cifkit: A Python package for coordination geometry and
             atomic site analysis},
  journal = {Journal of Open Source Software},
  year    = {2024},
  volume  = {9},
  number  = {103},
  pages   = {7205},
  doi     = {10.21105/joss.07205},
  url     = {https://doi.org/10.21105/joss.07205}
}

## SAF + CAF - structural / composition features for ML

(cifkit is the geometry engine used by SAF for coordination environment
analysis from CIF files.)

Jaffal, E. I., Lee, S., Shiryaev, D., Vtorov, A., Barua, N. K., Kleinke,
H., & Oliynyk, A. O. (2025). Composition and structure
analyzer/featurizer for explainable machine-learning models to predict
solid state structures. Digital Discovery, 4, 548-560.
https://doi.org/10.1039/d4dd00332b

@article{Jaffal2025SAFCAF,
  author  = {Jaffal, Emil I. and Lee, Sangjoon and Shiryaev, Danila and
             Vtorov, Alex and Barua, Nikhil Kumar and Kleinke, Holger and
             Oliynyk, Anton O.},
  title   = {Composition and structure analyzer/featurizer for explainable
             machine-learning models to predict solid state structures},
  journal = {Digital Discovery},
  year    = {2025},
  volume  = {4},
  pages   = {548-560},
  doi     = {10.1039/d4dd00332b},
  url     = {https://doi.org/10.1039/d4dd00332b}
}

## scikit-package - packaging standards (cifkit is built with it)

Lee, S., Myers, C., Yang, A., Zhang, T., Xiao, Y., & Billinge, S. J. L.
(2026). scikit-package: software packaging standards and roadmap for
sharing reproducible scientific software. Digital Discovery.
https://doi.org/10.1039/d6dd00121a

@article{Lee2026scikitpackage,
  author  = {Lee, Sangjoon and Myers, C. and Yang, A. and Zhang, T. and
             Xiao, Y. and Billinge, S. J. L.},
  title   = {scikit-package: software packaging standards and roadmap for
             sharing reproducible scientific software},
  journal = {Digital Discovery},
  year    = {2026},
  doi     = {10.1039/d6dd00121a},
  url     = {https://doi.org/10.1039/d6dd00121a}
}