Datasets:
Formats:
parquet
Size:
1K - 10K
ArXiv:
Tags:
materials-science
crystal-structures
graph-ml
inverse-design
mobility
density-functional-theory
License:
| round_id,batch_id,material_id,reason,failed_stages,accepted_channels,rejected_channels,relaxed_cif_path,structure_hash,workdir | |
| loop_05,combined_rank01_20,loop05_bg0p2_rank02__part018__sample_0388,task_not_completed,"effective_mass,strain_loop,mobility",,,,,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop05_bg0p2_rank02__part018__sample_0388/mobility_calculation | |
| loop_05,combined_rank01_20,loop05_bg0p2_rank03__part447__sample_0545,task_not_completed,"effective_mass,strain_loop,mobility",,,,,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop05_bg0p2_rank03__part447__sample_0545/mobility_calculation | |
| loop_05,combined_rank01_20,loop05_bg0p2_rank05__part113__sample_0944,no_trusted_channels,,"x,y",,/home/wkli/invdesmobility/runs/loop_06__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop05_bg0p2_rank05__part113__sample_0944.cif,b6ce38dca667c30fba3084c06cdade751d725067,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop05_bg0p2_rank05__part113__sample_0944/mobility_calculation | |
| loop_05,combined_rank01_20,loop05_bg0p2_rank06__part086__sample_0939,no_trusted_channels,,"x,y",,/home/wkli/invdesmobility/runs/loop_06__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop05_bg0p2_rank06__part086__sample_0939.cif,7040ccf2e781dee93c9234f431755fe97fcb0edf,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop05_bg0p2_rank06__part086__sample_0939/mobility_calculation | |
| loop_05,combined_rank01_20,loop05_bg0p2_rank07__part032__sample_0427,no_trusted_channels,,"x,y",,/home/wkli/invdesmobility/runs/loop_06__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop05_bg0p2_rank07__part032__sample_0427.cif,1c00a701571b1ec8e17a4719f4350be4579cb574,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop05_bg0p2_rank07__part032__sample_0427/mobility_calculation | |
| loop_05,combined_rank01_20,loop05_bg0p2_rank10__part464__sample_0773,no_trusted_channels,,"x,y",,/home/wkli/invdesmobility/runs/loop_06__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop05_bg0p2_rank10__part464__sample_0773.cif,a11591fe667d276004684bea073a1cbd030e0b11,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop05_bg0p2_rank10__part464__sample_0773/mobility_calculation | |
| loop_05,combined_rank01_20,loop05_bg0p2_rank13__part473__sample_0724,no_trusted_channels,,"x,y",,/home/wkli/invdesmobility/runs/loop_06__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop05_bg0p2_rank13__part473__sample_0724.cif,de72c8d249c6cb4b51efd2b4c4d058ab2cb176a8,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop05_bg0p2_rank13__part473__sample_0724/mobility_calculation | |
| loop_05,combined_rank01_20,loop05_bg0p2_rank19__part210__sample_0175,no_trusted_channels,,"x,y",,/home/wkli/invdesmobility/runs/loop_06__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop05_bg0p2_rank19__part210__sample_0175.cif,06508cb84cfb60b85a6c82ac2d5d8141bc350752,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop05_bg0p2_rank19__part210__sample_0175/mobility_calculation | |
| loop_05,combined_rank01_20,loop05_bg0p2_rank20__part180__sample_0226,no_trusted_channels,,"x,y",,/home/wkli/invdesmobility/runs/loop_06__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop05_bg0p2_rank20__part180__sample_0226.cif,06dbced30c54350f6f929cc07ca44ad83351ff49,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop05_bg0p2_rank20__part180__sample_0226/mobility_calculation | |