colabfit/discrepencies_and_error_metrics_NPJ_2023_interstitial_re_testing_set

该数据集是用于测试的结构集，包含有间隙原子的结构。完整的数据集通过替换约54%的数据，使用包含迁移间隙原子的结构来开发具有更好扩散性评分的模型。增强的验证集包含50个结构，其中包括从原始训练数据集中替换的120个结构中随机选取的20个结构，11个来自AIMD模拟的空位罕见事件（RE）快照，以及19个来自AIMD模拟的间隙RE快照。此外，还构建了包含单个迁移空位或间隙的原子配置的间隙RE和空位RE测试集，每个测试集包含100个快照，这些快照来自于1230K下的AIMD模拟。数据集的列中存储了额外详细信息，以dataset_为前缀。数据集包含的元素为Si，属性包括能量和原子力。

This dataset is a test set of structures containing an interstitial. The full dataset includes the original mlearn_Si_train dataset, modified by replacing approximately 54% of the data with structures containing migrating interstitials to develop models with better diffusivity scores. The enhanced validation set consists of 50 structures, including 20 structures randomly selected from the 120 replaced structures of the original training dataset, 11 snapshots of vacancy rare events (RE) from AIMD simulations, and 19 snapshots of interstitial RE from AIMD simulations. Additionally, interstitial-RE and vacancy-RE testing sets are constructed, each containing 100 snapshots of atomic configurations with a single migrating vacancy or interstitial, respectively, from AIMD simulations at 1230 K. Additional details are stored in dataset columns prefixed with dataset_. The dataset includes the element Si and properties such as energy and atomic forces.