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_06,6,combined_rank01_20,loop06_rank06__eval_gen_loop_06_part101__sample_0104,2,hole_y,1002.2151604540454,3.000960968005077,y,hole,/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,7e0be16b9fcd8b3a351ce4d9f03cf79f2cddfdc0,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank06__eval_gen_loop_06_part101__sample_0104/mobility_calculation | |
| loop_06,6,combined_rank01_20,loop06_rank07__eval_gen_loop_06_part064__sample_0956,1,electron_y,12093.703422269704,4.082559314058988,y,electron,/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,bdf10e17c6be416d74600f2b2139fbef98911030,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank07__eval_gen_loop_06_part064__sample_0956/mobility_calculation | |
| loop_06,6,combined_rank01_20,loop06_rank08__eval_gen_loop_06_part070__sample_0437,4,electron_x,28027.257935069076,4.447580610356751,x,electron,/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,da7d739ed4ebc9ee0df1fd808f8a39079f9170c5,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank08__eval_gen_loop_06_part070__sample_0437/mobility_calculation | |
| loop_06,6,combined_rank01_20,loop06_rank10__eval_gen_loop_06_part021__sample_0487,1,electron_y,11.279786125971194,1.0523008651445656,y,electron,/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,0d9bc2eac3c43697da0cf7579474198665a1ee9c,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop06_rank10__eval_gen_loop_06_part021__sample_0487/mobility_calculation | |