Dataset
discrepencies_and_error_metrics_NPJ_2023_vacancy_re_testing_set
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| Name | discrepencies_and_error_metrics_NPJ_2023_vacancy_re_testing_set |
|---|---|
| Extended ID | discrepencies_and_error_metrics_NPJ_2023_vacancy_re_testing_set__Liu-He-Mo__DS_la08goe2lz0g_0 |
| Description | Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include a single migrating vacancy. The full discrepencies_and_error_metrics_NPJ_2023 dataset includes the original mlearn_Si_train dataset, modified with the purpose of developing models with better diffusivity scores by replacing ~54% of the data with structures containing migrating interstitials. The enhanced validation set contains 50 total structures, consisting of 20 structures randomly selected from the 120 replaced structures of the original training dataset, 11 snapshots with vacancy rare events (RE) from AIMD simulations, and 19 snapshots with interstitial RE from AIMD simulations. We also construct interstitial-RE and vacancy-RE testing sets, each consisting of 100 snapshots of atomic configurations with a single migrating vacancy or interstitial, respectively, from AIMD simulations at 1230 K. |
| Authors |
Yunsheng Liu Xingfeng He Yifei Mo |
| DOI |
10.60732/63c3da57
https://commons.datacite.org/doi.org/10.60732/63c3da57 https://doi.datacite.org/dois/10.60732%2F63c3da57 https://doi.org/10.60732/63c3da57 Cite as: Liu, Y., He, X., and Mo, Y. "discrepencies and error metrics NPJ 2023 vacancy re testing set." ColabFit, 2023. https://doi.org/10.60732/63c3da57. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces energy |
| Elements |
Si (100.0%) |
| Number of Configurations | 100 |
| Number of Atoms | 6,300 |
| Links |
https://github.com/mogroupumd/Silicon_MLIP_datasets https://doi.org/10.1038/s41524-023-01123-3 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_la08goe2lz0g_0 |
| Files | colabfitspec.json |
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