add readmes

README.MD

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+# PRISM: Parallelized Reaction-rates via Indicator Spectrometry using Machine-vision
+
+This repository contains XYZ structures of the quantum mechanical (QM) calculations and experimental data for amide coupling reactions.
+
+## Contents
+
+- **QM Calculations**: Optimized molecular geometries (XYZ files) and computational data for reaction mechanisms, transition states, and intermediates.
+- **Experimental Data**: Reaction rates and substrate scope data (to be uploaded)
+
+## Data Description
+
+The QM calculations were performed to study amide bond formation mechanisms, including:
+- Full reaction mechanism pathways
+- Hammett analysis structures
+
+This experimental dataset includes...
+
+## Citation
+
+If you use this data, please cite:
+
+```bibtex
+@article{prism_amide_coupling,
+  title={PRISM (Parallelized Reaction-rates via Indicator Spectrometry using Machine-vision) and Machine Learning Modeling of Amide Coupling Reaction},
+  author={Baumer, Mitchell; Gallegos, Liliana C.; Anstine, Dylan M.; Kubaney, Andrew; Regio, Jose Emilio A.; Isayev, Olexander; Bernhard, Stefan; Gomes, Gabe},
+  journal={In preparation},
+  year={2025},
+  note={Data available at: https://huggingface.co/datasets/gomesgroup/prism. ML Code available at: https://github.com/gomesgroup/PRISM}
+}
+```
+
+
+

qm_calculations/README.md

@@ -25,5 +25,14 @@ qm_calculations/
     └── ts/                                 # Transition state structures (31 files)
 ```
 
+## Citation
+If you use this dataset in your research, please cite:
 
-
+```bibtex
+@article{baumer-gallegos2025prism,
+  title={PRISM (Parallelized Reaction-rates via Indicator Spectrometry using Machine-vision) and Machine Learning Modeling of Amide Coupling Reaction},
+  author={Baumer, Mitchell; Gallegos, Liliana C.; Anstine, Dylan M.; Kubaney, Andrew; Regio, Jose Emilio A.; Isayev, Olexander; Bernhard, Stefan; Gomes, Gabe},
+  journal={In preparation},
+  year={2025}
+}
+```