Dataset

OPoly26-val


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Name :
OPoly26-val
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 :
Validation 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. 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-val." ColabFit, 2026. https://doi.org/None.
ColabFit ID :
DS_oinzbpqoh8c8_0
Extended ID :
OPoly26-val__Levine-Liesen-Chua-Diffenderfer-Ingolfsson-Kroonblawd-Kumar-Maiti-Mohottalalage-Shuaibi-Essen-Wood-Zitnick-Blau-Antoniuk__DS_oinzbpqoh8c8_0
Date Added :
2026-04-10
License :
FAIR Chemistry License
Downloads :
0
Num. Configurations :
210,302
Num. Atoms :
37,298,046
Calculated Property Types :
atomic_forces energy
Elements :
Al (0.0%) B (0.0%) Br (0.1%) C (38.48%) Ca (0.0%) Cl (0.45%) Co (0.0%) Cs (0.0%) Cu (0.0%) F (2.68%) Fe (0.0%) H (46.95%) I (0.06%) K (0.0%) La (0.0%) Li (0.0%) Mg (0.0%) N (3.5%) Na (0.0%) Ni (0.0%) O (7.31%) P (0.04%) S (0.42%) 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 :
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