danielwu0415/OPoly26-val

OPoly26-val是Open Polymers 2026（OPoly26）数据集的验证集。OPoly26包含超过657万次密度泛函理论（DFT）计算，这些计算基于聚合物系统的簇片段，最多包含360个原子。该数据集涵盖了单体组成、聚合度、链结构和溶剂环境的变化，以提高机器学习模型在聚合物性质预测中的性能。计算使用ORCA在B97M-V/def2-SVP理论水平上进行。数据集包含210,302个独特的分子构型，37,298,046个原子，涵盖的元素包括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，包含的性质有能量和原子力。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. The dataset includes 210,302 unique molecular configurations, 37,298,046 atoms, and elements such as 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 are energy and atomic forces.