Dataset

OPoly26-train


Download Original Data Files 47.5 GB
Use in Dataset Builder

Species content of dataset


Name :
OPoly26-train
Authors :
Daniel S. Levine, Nicholas Liesen, Lauren Chua, James Diffenderfer, Helgi I. Ingolfsson, Matthew P. Kroonblawd, Nitesh Kumar, Amitesh Maiti, Supun S. Mohottalalage, Muhammed Shuaibi, Brian Van Essen, Brandon M. Wood, C. Lawrence Zitnick, Samuel M. Blau, Evan R. Antoniuk
Description :
Training set of the Open Polymers 2026 (OPoly26) dataset. OPoly26 contains over 6.57 million density functional theory (DFT) calculations on cluster fragments of up to 360 atoms derived from polymeric systems, comprising over 1.2 billion total atoms. The dataset encompasses variations in monomer composition, polymerization degree, chain architectures, and solvation environments to improve machine learning model performance for polymer property prediction. Calculations were performed at the B97M-V/def2-SVP level of theory using ORCA.
DOI :
https://doi.org/None https://commons.datacite.org/doi.org/None
Cite As :
Levine, D. S., Liesen, N., Chua, L., Diffenderfer, J., Ingolfsson, H. I., Kroonblawd, M. P., Kumar, N., Maiti, A., Mohottalalage, S. S., Shuaibi, M., Essen, B. V., Wood, B. M., Zitnick, C. L., Blau, S. M., and Antoniuk, E. R. "OPoly26-train." ColabFit, 2025. https://doi.org/None.
ColabFit ID :
DS_wfekwbgncjd3_0
Extended ID :
OPoly26-train__Levine-Liesen-Chua-Diffenderfer-Ingolfsson-Kroonblawd-Kumar-Maiti-Mohottalalage-Shuaibi-Essen-Wood-Zitnick-Blau-Antoniuk__DS_wfekwbgncjd3_0
Date Added :
2026-04-10
License :
FAIR Chemistry License
Downloads :
0
Num. Configurations :
6,104,876
Num. Atoms :
1,125,111,811
Calculated Property Types :
atomic_forces energy
Elements :
Al (0.0%) B (0.0%) Br (0.09%) C (39.15%) Ca (0.0%) Cl (0.4%) Co (0.0%) Cs (0.0%) Cu (0.0%) F (2.59%) Fe (0.0%) H (47.25%) I (0.05%) K (0.0%) La (0.0%) Li (0.0%) Mg (0.0%) N (3.03%) Na (0.0%) Ni (0.0%) O (6.8%) P (0.07%) S (0.55%) Sr (0.0%) Zn (0.0%)
Methods :
DFT-ωB97M-V
Software :
ORCA
Publication Link :
https://doi.org/10.48550/arXiv.2512.23117
Data Source Link :
https://huggingface.co/facebook/OMol25
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.