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_06,6,combined_rank01_20,loop06_rank06__eval_gen_loop_06_part101__sample_0104,hole_x,x,hole,338.48666931113297,2.5295415694506556,-5.18030016338998,74.41350389170896,0.997350466909481,0.9994953220766166,0.019481025141459513,0.009191034923113395,0.997350466909481,accepted,True,0.9996006783136941,,False,9,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_07__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop06_rank06__eval_gen_loop_06_part101__sample_0104.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank06__eval_gen_loop_06_part101__sample_0104/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank06__eval_gen_loop_06_part101__sample_0104/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank06__eval_gen_loop_06_part101__sample_0104/mobility_calculation,7e0be16b9fcd8b3a351ce4d9f03cf79f2cddfdc0 | |
| loop_06,6,combined_rank01_20,loop06_rank06__eval_gen_loop_06_part101__sample_0104,hole_y,y,hole,1002.2151604540454,3.000960968005077,-2.6160302271618456,100.19979879518421,0.9808138727955215,0.9978182511133159,0.08074945354151582,0.03314194589720571,0.9808138727955215,accepted,True,0.9999992357383756,,False,5,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_07__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop06_rank06__eval_gen_loop_06_part101__sample_0104.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank06__eval_gen_loop_06_part101__sample_0104/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank06__eval_gen_loop_06_part101__sample_0104/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank06__eval_gen_loop_06_part101__sample_0104/mobility_calculation,7e0be16b9fcd8b3a351ce4d9f03cf79f2cddfdc0 | |
| loop_06,6,combined_rank01_20,loop06_rank07__eval_gen_loop_06_part064__sample_0956,electron_y,y,electron,12093.703422269704,4.082559314058988,-1.3310908985394623,85.45205556687122,0.9712959471179544,0.9970853221405388,0.06497513281903447,0.02276217312227582,0.9712959471179544,accepted,True,0.9650654427264445,,False,9,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_07__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop06_rank07__eval_gen_loop_06_part064__sample_0956.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank07__eval_gen_loop_06_part064__sample_0956/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank07__eval_gen_loop_06_part064__sample_0956/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank07__eval_gen_loop_06_part064__sample_0956/mobility_calculation,bdf10e17c6be416d74600f2b2139fbef98911030 | |
| loop_06,6,combined_rank01_20,loop06_rank08__eval_gen_loop_06_part070__sample_0437,electron_x,x,electron,28027.257935069076,4.447580610356751,-1.077306319999789,153.12485721798876,0.9960582106434839,0.9998401767597392,0.03631980943671351,0.00938178709046977,0.9960582106434839,accepted,True,0.9999914894443686,,False,5,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_07__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop06_rank08__eval_gen_loop_06_part070__sample_0437.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/mobility_calculation,da7d739ed4ebc9ee0df1fd808f8a39079f9170c5 | |
| loop_06,6,combined_rank01_20,loop06_rank08__eval_gen_loop_06_part070__sample_0437,electron_y,y,electron,3396.9384633014197,3.531087679548658,1.684421438457454,78.61654922179957,0.9898360477660685,0.9998984703159902,0.05850441464243034,0.007900298740971798,0.9898360477660685,accepted,True,0.9999993797092891,,False,5,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_07__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop06_rank08__eval_gen_loop_06_part070__sample_0437.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/mobility_calculation,da7d739ed4ebc9ee0df1fd808f8a39079f9170c5 | |
| loop_06,6,combined_rank01_20,loop06_rank08__eval_gen_loop_06_part070__sample_0437,hole_x,x,hole,131.11947160041592,2.1176671903985773,2.6583036815269185,153.12485721798876,0.9925481271145802,0.9998401767597392,0.05002606050106717,0.00938178709046977,0.9925481271145802,accepted,True,0.9999983639271152,,False,5,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_07__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop06_rank08__eval_gen_loop_06_part070__sample_0437.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/mobility_calculation,da7d739ed4ebc9ee0df1fd808f8a39079f9170c5 | |
| loop_06,6,combined_rank01_20,loop06_rank08__eval_gen_loop_06_part070__sample_0437,hole_y,y,hole,14.139610334772716,1.1504374411589127,1.6841714423036667,78.61654922179957,0.9849553801352336,0.9998984703159902,0.07135460328728108,0.007900298740971798,0.9849553801352336,accepted,True,0.9999723810712139,,False,5,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_07__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop06_rank08__eval_gen_loop_06_part070__sample_0437.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/mobility_calculation,da7d739ed4ebc9ee0df1fd808f8a39079f9170c5 | |
| loop_06,6,combined_rank01_20,loop06_rank10__eval_gen_loop_06_part021__sample_0487,electron_y,y,electron,11.279786125971194,1.0523008651445656,0.8072072202613418,15.302720207465237,0.987747168744146,0.9965131856434783,0.04209656072113203,0.02429634857881687,0.987747168744146,accepted,True,0.996339515848509,,False,9,accepted,channel_within_validation_window,True,,/home/wkli/invdesmobility/runs/loop_07__closed_loop_round/01_trusted_feedback/trusted_relaxed_cif/loop06_rank10__eval_gen_loop_06_part021__sample_0487.cif,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank10__eval_gen_loop_06_part021__sample_0487/mobility_calculation/01_relax/CONTCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank10__eval_gen_loop_06_part021__sample_0487/POSCAR,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank10__eval_gen_loop_06_part021__sample_0487/mobility_calculation,0d9bc2eac3c43697da0cf7579474198665a1ee9c | |