colabfit/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
---
### <details><summary>Cite this dataset </summary>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</details>
#### This dataset has been curated and formatted for the ColabFit Exchange
#### This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_wfekwbgncjd3_0
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
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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
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# 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).
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#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)