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,channel,direction,carrier,mobility_cm2_vs,log10_mobility,E1_eV,C2D_J_m2,E1_fit_R2,C2D_fit_R2,rel_e1_sigma,rel_c2d_sigma,min_fit_r2,mass_status,mass_valid_for_mobility,mass_fit_R2,mass_rejection_reasons,mass_dynamic_band_switch,n_points,validation_status,validation_reason,trusted,rejection_reasons,relaxed_cif_path,relaxed_contcar_path,input_poscar_path,workdir,structure_hash | |
| loop_07,7,combined_rank01_20,loop07_rank01__eval_gen_loop_07_part001__sample_0897,electron_x,x,electron,10342.407436312666,4.014621642685411,0.6821093974844366,49.66535039072511,0.9611374379599604,0.9990818055019676,0.07600187126198465,0.012459182234890287,0.9611374379599604,accepted,True,0.9999906505954873,,False,9,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_08__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop07_rank01__eval_gen_loop_07_part001__sample_0897.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank01__eval_gen_loop_07_part001__sample_0897/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank01__eval_gen_loop_07_part001__sample_0897/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank01__eval_gen_loop_07_part001__sample_0897/mobility_calculation,27ed472ea1ff03409e5356c4398cee5ae54e1089 | |
| loop_07,7,combined_rank01_20,loop07_rank01__eval_gen_loop_07_part001__sample_0897,electron_y,y,electron,113.58455990071005,2.055319299635036,3.2988630748582595,91.9623183596595,0.9986745611542766,0.9982865387223869,0.013769517192715151,0.016972471380369298,0.9982865387223869,accepted,True,0.99999896610503,,False,9,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_08__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop07_rank01__eval_gen_loop_07_part001__sample_0897.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank01__eval_gen_loop_07_part001__sample_0897/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank01__eval_gen_loop_07_part001__sample_0897/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank01__eval_gen_loop_07_part001__sample_0897/mobility_calculation,27ed472ea1ff03409e5356c4398cee5ae54e1089 | |
| loop_07,7,combined_rank01_20,loop07_rank02__eval_gen_loop_07_part397__sample_0332,electron_x,x,electron,264.2721773596385,2.4220514429076436,2.47897282903907,56.15410110988733,0.9544051316332242,0.9997625320173421,0.12619178415520838,0.010919260990617588,0.9544051316332242,accepted,True,0.9999998803400831,,False,5,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_08__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop07_rank02__eval_gen_loop_07_part397__sample_0332.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank02__eval_gen_loop_07_part397__sample_0332/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank02__eval_gen_loop_07_part397__sample_0332/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank02__eval_gen_loop_07_part397__sample_0332/mobility_calculation,48b67f245c3542f1d18db9c0a38dbcd07241ee45 | |
| loop_07,7,combined_rank01_20,loop07_rank02__eval_gen_loop_07_part397__sample_0332,hole_x,x,hole,397.1372341535455,2.5989406068557526,-6.676977010954485,56.15410110988733,0.9992803829407075,0.9997625320173421,0.015493388884828867,0.010919260990617588,0.9992803829407075,accepted,True,0.9999945050278183,,False,5,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_08__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop07_rank02__eval_gen_loop_07_part397__sample_0332.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank02__eval_gen_loop_07_part397__sample_0332/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank02__eval_gen_loop_07_part397__sample_0332/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank02__eval_gen_loop_07_part397__sample_0332/mobility_calculation,48b67f245c3542f1d18db9c0a38dbcd07241ee45 | |
| loop_07,7,combined_rank01_20,loop07_rank05__eval_gen_loop_07_part052__sample_0927,hole_x,x,hole,231.9943769236344,2.3654774585950715,-6.274737417303251,54.13886400890627,0.9973689315616887,0.9995091149538107,0.019412844187299973,0.009103972108497163,0.9973689315616887,accepted,True,0.9999946246214707,,False,9,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_08__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop07_rank05__eval_gen_loop_07_part052__sample_0927.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank05__eval_gen_loop_07_part052__sample_0927/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank05__eval_gen_loop_07_part052__sample_0927/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank05__eval_gen_loop_07_part052__sample_0927/mobility_calculation,adfaaa9e046684479fd79e44dbbdbbd39783c39c | |