Transition1x

数据集涵盖了10000种化学反应和960万个分子构象，专为化学反应机理研究、催化剂设计及计算化学分析提供支持。它包括详细的反应物、产物及过渡态分子构象，经过高精度量子化学计算验证，确保数据的可靠性和准确性。数据集提供了反应路径、过渡态和中间体的信息，适用于反应机理解析、机器学习模型训练和量子化学计算等多个领域，具有广泛的应用价值。此外，数据集支持开放访问，便于科研人员进行进一步探索与应用。

This dataset encompasses 10,000 chemical reactions and 9.6 million molecular conformations, specifically tailored to support studies on chemical reaction mechanisms, catalyst design, and computational chemistry analysis. It contains detailed molecular conformations of reactants, products, and transition states, all validated via high-precision quantum chemistry calculations to ensure the reliability and accuracy of the dataset. Moreover, the dataset provides comprehensive information on reaction pathways, transition states, and intermediates, making it applicable across multiple domains including reaction mechanism elucidation, machine learning model training, and quantum chemistry calculations, thus boasting broad application value. Furthermore, the dataset supports open access, facilitating further exploration and practical applications by researchers.

搜集汇总

背景与挑战

背景概述

Transition1x是一个涉及化学反应的物理科学领域数据集，采用MIT许可证，大小为6.62GB，提供多种下载方式。