Transition1x

This dataset is constructed by running NEB on 12000 reactions using the wb97x functional and the 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. <br> Dataloaders and example scripts are availble in https://gitlab.gbar.dtu.dk/sure/Transition1x

本数据集通过对12000个反应运行nudged弹性带法（Nudged Elastic Band，NEB），并采用wb97x泛函（wb97x functional）与6-31G(d)基组（6-31G(d) basis set）构建得到。
已保存的密度泛函理论（Density Functional Theory，DFT）计算结果，旨在用于训练适配化学空间过渡态区域的机器学习模型。
数据加载器（Dataloaders）与示例脚本可从https://gitlab.gbar.dtu.dk/sure/Transition1x 获取。