OC20 IS2RES val ood both
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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.
OC20_IS2RES_ood_ads 为 OC20 初始结构至松弛结构(IS2RS)和初始结构至松弛能量(IS2RE)任务中未见吸附质的域外验证集。该数据集包含能量、原子力以及来自 OC20 映射文件的资料,包括吸附质 ID、材料项目体积 ID 以及米勒指数。
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ColabFit



