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_07,7,combined_rank01_20,loop07_rank01__eval_gen_loop_07_part001__sample_0897,2,electron_x,10342.407436312666,4.014621642685411,x,electron,/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,27ed472ea1ff03409e5356c4398cee5ae54e1089,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank01__eval_gen_loop_07_part001__sample_0897/mobility_calculation | |
| loop_07,7,combined_rank01_20,loop07_rank02__eval_gen_loop_07_part397__sample_0332,2,hole_x,397.1372341535455,2.5989406068557526,x,hole,/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,48b67f245c3542f1d18db9c0a38dbcd07241ee45,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank02__eval_gen_loop_07_part397__sample_0332/mobility_calculation | |
| loop_07,7,combined_rank01_20,loop07_rank05__eval_gen_loop_07_part052__sample_0927,1,hole_x,231.9943769236344,2.3654774585950715,x,hole,/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,adfaaa9e046684479fd79e44dbbdbbd39783c39c,/home/wkli/agent/loop05_bg0p2_split_20/combined_rank01_20/loop07_rank05__eval_gen_loop_07_part052__sample_0927/mobility_calculation | |