Name: discrepencies and error metrics NPJ 2023 interstitial re testing set
License: CC0-1.0

Dataset

discrepencies_and_error_metrics_NPJ_2023_interstitial_re_testing_set

Name	discrepencies_and_error_metrics_NPJ_2023_interstitial_re_testing_set
Extended ID	discrepencies_and_error_metrics_NPJ_2023_interstitial_re_testing_set_LiuHeMo__DS_dhe9aqs9q1wf_0
Description	Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include an interstitial. 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	10.60732/81a7ca9e https://commons.datacite.org/doi.org/10.60732/81a7ca9e https://doi.datacite.org/dois/10.60732%2F81a7ca9e https://doi.org/10.60732/81a7ca9e Cite as: Liu, Y., He, X., and Mo, Y. "discrepencies and error metrics NPJ 2023 interstitial re testing set." ColabFit, 2023. https://doi.org/10.60732/81a7ca9e. For other citation formats, see the DataCite Fabrica page for this dataset.
Elements	Si (100.0%)
Number of Data Objects	100
Number of Configurations	100
Number of Atoms	6,500
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)
Data Objects	DO_1188462056211929735 DO_318734668327809839 DO_779689836977159791 DO_1215430946141042308 DO_320710925290700362 DO_344746689147276527 DO_773660885880144260 DO_837799576781594244 DO_20444026417288552 DO_845286724237950502 DO_663899348016265273 DO_384496996094994378 DO_371581874624152820 DO_1247335427111249370 DO_237866100722325405 DO_848061654515699460 DO_692112293661750403 DO_1601950090393989899 DO_1264790257680042183 DO_1757518976331877808 DO_1937102328992386854 DO_1579979264916466974 DO_2277063572952126810 DO_1832871593110467273 DO_20347412212301009 DO_1602651665780089454 DO_430977138109723216 DO_401782940349773840 DO_1351248531930673806 DO_870656529215084559 DO_618278620427349556 DO_1698499489305923422 DO_519669848922830783 DO_839512705598710240 DO_159850863863199330 DO_358902999488865074 DO_1829125335846515254 DO_1482879948834858031 DO_271211408709180042 DO_1348556083051850867 DO_1974238139777185666 DO_2150068137738120138 DO_1192448720841640899 DO_170704244264537255 DO_204138487839947872 DO_536692205698762118 DO_1381423798534981638 DO_1252505546648490077 DO_157625847912652923 DO_1366738773959501142 DO_2199175277348546272 DO_2269404237815028735 DO_1237609615991468181 DO_235049296166011402 DO_2133636368860956181 DO_1808999705394016467 DO_60414728055067126 DO_473799131057791923 DO_199880640682347352 DO_373590977099332896 DO_2292913654430979256 DO_2257972363193530522 DO_2071596746871617502 DO_1791436679162151069 DO_823640473948264939 DO_548166083964290396 DO_770934922048505108 DO_1132404950756735612 DO_1690211074275022128 DO_1021171462897055800 DO_652653561725439375 DO_1040295272228158029 DO_1618878215837173080 DO_2183187058509180800 DO_1113962775219995383 DO_1738690335207598225 DO_345675356391645133 DO_356100571184751853 DO_1194649540358838698 DO_1802948499740230934 DO_1086260094968059161 DO_467134513813565521 DO_368149415003838518 DO_1474547191537802886 DO_353208265223395340 DO_1023168828503753077 DO_1130247758414727719 DO_1578625923438300113 DO_38285600301034948 DO_329361140649495304 DO_297020215340884186 DO_763789279025830278 DO_761573382586681727 DO_1000175782923934994 DO_1374483482080663120 DO_1858431441856122215 DO_1524164471808676592 DO_1137249496072538508 DO_2263737941214477297 DO_1679445490823440339
ColabFit ID	DS_dhe9aqs9q1wf_0
Files	colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.