Transition1x

This dataset is constructed by running NEB on 9000 reactions with H, C,N and O using the wb97x functional and 6-31G(d) basis set. DFT calculations have been saved and are intended for training ML models to work in transition state regions of chemical space.
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Dataloaders and example scripts are availble in https://gitlab.com/matschreiner/T1x

搜集汇总

背景与挑战

背景概述

Transition1x是一个包含9000个化学反应过渡态DFT计算的数据集，用于训练机器学习模型处理化学过渡态问题，数据以H5格式提供，并附带相关工具脚本。