Datasets:
Formats:
parquet
Size:
1K - 10K
ArXiv:
Tags:
materials-science
crystal-structures
graph-ml
inverse-design
mobility
density-functional-theory
License:
| round_id,round_index,batch_id,material_id,usable_channel_count,best_channel,best_mobility_cm2_vs,best_target,best_direction,best_carrier,relaxed_cif_path,relaxed_contcar_path,input_poscar_path,structure_hash,source_workdir | |
| loop_01,1,loop_01__mobility_batch,loop_01__rank_05__eval_gen_loop_01_part034__sample_0525,2,hole_x,496.1036424767958,2.6955724157113834,x,hole,/home/wkli/invdesmobility/runs/loop_02__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop_01__rank_05__eval_gen_loop_01_part034__sample_0525.cif,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_05__eval_gen_loop_01_part034__sample_0525/mobility_calculation/01_relax/CONTCAR,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_05__eval_gen_loop_01_part034__sample_0525/POSCAR,2afb3b4be67693cb53439321b4d28194138afbc7,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_05__eval_gen_loop_01_part034__sample_0525/mobility_calculation | |
| loop_01,1,loop_01__mobility_batch,loop_01__rank_06__eval_gen_loop_01_part001__sample_0192,3,hole_x,723.256061058605,2.859292081826798,x,hole,/home/wkli/invdesmobility/runs/loop_02__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop_01__rank_06__eval_gen_loop_01_part001__sample_0192.cif,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_06__eval_gen_loop_01_part001__sample_0192/mobility_calculation/01_relax/CONTCAR,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_06__eval_gen_loop_01_part001__sample_0192/POSCAR,3ae409d064058fc67b7c98a654a6dda8270e0cd5,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_06__eval_gen_loop_01_part001__sample_0192/mobility_calculation | |
| loop_01,1,loop_01__mobility_batch,loop_01__rank_07__eval_gen_loop_01_part009__sample_0292,3,electron_y,211.35463758907926,2.325011781652852,y,electron,/home/wkli/invdesmobility/runs/loop_02__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop_01__rank_07__eval_gen_loop_01_part009__sample_0292.cif,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_07__eval_gen_loop_01_part009__sample_0292/mobility_calculation/01_relax/CONTCAR,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_07__eval_gen_loop_01_part009__sample_0292/POSCAR,33bbbe9253a6087b451d7feda26ac742b23b88a5,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_07__eval_gen_loop_01_part009__sample_0292/mobility_calculation | |
| loop_01,1,loop_01__mobility_batch,loop_01__rank_08__eval_gen_loop_01_part052__sample_0087,1,hole_y,12827.839009258629,4.1081535008487515,y,hole,/home/wkli/invdesmobility/runs/loop_02__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop_01__rank_08__eval_gen_loop_01_part052__sample_0087.cif,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_08__eval_gen_loop_01_part052__sample_0087/mobility_calculation/01_relax/CONTCAR,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_08__eval_gen_loop_01_part052__sample_0087/POSCAR,76fa6afd19643cfa7382f5edf2d423051c1e7f41,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_08__eval_gen_loop_01_part052__sample_0087/mobility_calculation | |
| loop_01,1,loop_01__mobility_batch,loop_01__rank_09__eval_gen_loop_01_part035__sample_0703,2,hole_y,475956.11687621806,5.6775669126426305,y,hole,/home/wkli/invdesmobility/runs/loop_02__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop_01__rank_09__eval_gen_loop_01_part035__sample_0703.cif,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_09__eval_gen_loop_01_part035__sample_0703/mobility_calculation/01_relax/CONTCAR,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_09__eval_gen_loop_01_part035__sample_0703/POSCAR,3d18c8219a322664dc7634c810e3c2979629d7cc,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_09__eval_gen_loop_01_part035__sample_0703/mobility_calculation | |
| loop_01,1,loop_01__mobility_batch,loop_01__rank_10__eval_gen_loop_01_part050__sample_0597,2,hole_x,640.8874095172916,2.8067817397836694,x,hole,/home/wkli/invdesmobility/runs/loop_02__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop_01__rank_10__eval_gen_loop_01_part050__sample_0597.cif,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_10__eval_gen_loop_01_part050__sample_0597/mobility_calculation/01_relax/CONTCAR,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_10__eval_gen_loop_01_part050__sample_0597/POSCAR,f01b3a094ec8c789c7e9cd59bfd7598f3611d78c,/home/wkli/invdesmobility/runs/loop_01__closed_loop_round/09_2d_mobility_batch/loop_01__mobility_batch/loop_01__rank_10__eval_gen_loop_01_part050__sample_0597/mobility_calculation | |