colabfit/OC20_IS2RES_val_ood_ads
收藏Hugging Face2025-10-17 更新2025-10-18 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/OC20_IS2RES_val_ood_ads
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资源简介：
OC20 IS2RES val ood ads是OC20初始结构到松弛结构(IS2RS)和初始结构到松弛能量(IS2RE)任务的非域验证集，包含未见过的吸附质。该数据集的特征包括能量、原子力以及OC20映射文件中的信息，如吸附质id、材料项目批量id和米勒指数。
OC20_IS2RES_ood_ads is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen adsorbates. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
提供机构：
colabfit
