Entalpic/LeMat-Cat
收藏Hugging Face2025-09-11 更新2025-09-13 收录
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https://hf-mirror.com/datasets/Entalpic/LeMat-Cat
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资源简介：
LeMat-Cat数据集收集了来自128篇DFT研究出版物（截至2025年11月9日）的156K个反应和来自OC20 IS2RES的670K个吸附反应，并将其整合成一个标准化的数据集。该数据集收集了反应系统的松弛结构和相关松弛能量以及反应能量。数据集采用了OPTIMADE规范来表示原子系统，以确保不同来源的原子结构数据的互操作性、清晰度和标准化。
The LeMat-Cat dataset collects 156K reactions from 128 DFT study publications (fetched 11/09/2025) and 670K adsorption reactions from OC20 IS2RES (train and validation sets only) into one standardized dataset. The dataset includes relaxed structures and associated energies of reaction systems as well as reaction energies. The data is represented using the OPTIMADE specification for atomic systems to ensure interoperability, clarity, and standardization across diverse sources of atomic structure data.
提供机构：
Entalpic
