colabfit/Transition1x_train
收藏Hugging Face2025-11-18 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/Transition1x_train
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资源简介：
Transition1x train是一个包含960万个DFT计算结果的训练数据集，专注于在过渡态区域的特征表示。数据集包含62990个独特的分子配置，涉及536010个原子，涵盖C, H, O, N元素，并提供能量、原子力和Cauchy应力等属性。
The Transition1x train dataset is a training set containing 9.6 million DFT calculations focusing on the representation of features in transition state regions. It includes 62990 unique molecular configurations involving 536010 atoms, covering elements C, H, O, N, and provides properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
