OPoly26-train

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: other
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: OPoly26-train

Cite this dataset
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

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Dataset Name

OPoly26-train

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.

Dataset 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

Publication

https://doi.org/10.48550/arXiv.2512.23117

Original data link

https://huggingface.co/facebook/OMol25

License

FAIR Chemistry License

Number of unique molecular configurations

6104876

Number of atoms

1125111811

Elements included

Al, B, Br, C, Ca, Cl, Co, Cs, Cu, F, Fe, H, I, K, La, Li, Mg, N, Na, Ni, O, P, S, Sr, Zn

Properties included

energy, atomic forces

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset 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