DreamLufei/invDesMobility-alignn-bandgap-nonmetal
Graph Machine Learning • Updated • 1
Datasets:
Formats:
parquet
Size:
1K - 10K
ArXiv:
Tags:
materials-science
crystal-structures
graph-ml
inverse-design
mobility
density-functional-theory
License:
dataset_source stringclasses 2
values | filename stringlengths 15 68 | target float64 -1.58 5.68 | round_id stringclasses 8
values | round_index float64 1 8 ⌀ | material_id stringlengths 11 55 | best_channel stringclasses 4
values | best_mobility_cm2_vs float64 11.3 476k ⌀ | structure_hash stringclasses 42
values |
|---|---|---|---|---|---|---|---|---|
base | 2dm-1004__BN.cif | 2.0854 | base | null | 2dm-1004__BN | null | null | null |
base | 2dm-1013__GaBr.cif | 2.3588 | base | null | 2dm-1013__GaBr | null | null | null |
base | 2dm-1029__AlN.cif | 0.8071 | base | null | 2dm-1029__AlN | null | null | null |
base | 2dm-1106__Ta2O5.cif | 4.0601 | base | null | 2dm-1106__Ta2O5 | null | null | null |
base | 2dm-1120__CO.cif | 1.122 | base | null | 2dm-1120__CO | null | null | null |
base | 2dm-1127__BiCl3.cif | 3.125 | base | null | 2dm-1127__BiCl3 | null | null | null |
base | 2dm-1135__BiBr3.cif | 2.3063 | base | null | 2dm-1135__BiBr3 | null | null | null |
base | 2dm-1157__InBr3.cif | 1.4156 | base | null | 2dm-1157__InBr3 | null | null | null |
base | 2dm-117__SiSe.cif | 3.8076 | base | null | 2dm-117__SiSe | null | null | null |
base | 2dm-1184__AsBr3.cif | 0.7754 | base | null | 2dm-1184__AsBr3 | null | null | null |
base | 2dm-1189__ScCl3.cif | 3.2281 | base | null | 2dm-1189__ScCl3 | null | null | null |
base | 2dm-1195__BCl.cif | 1.6093 | base | null | 2dm-1195__BCl | null | null | null |
base | 2dm-11__SrO2.cif | 2.2173 | base | null | 2dm-11__SrO2 | null | null | null |
base | 2dm-1207__CS.cif | 2.9098 | base | null | 2dm-1207__CS | null | null | null |
base | 2dm-125__TbBr3.cif | 1.9536 | base | null | 2dm-125__TbBr3 | null | null | null |
base | 2dm-13__SnCl4.cif | -1.5802 | base | null | 2dm-13__SnCl4 | null | null | null |
base | 2dm-1425__HgBr2.cif | 1.2212 | base | null | 2dm-1425__HgBr2 | null | null | null |
base | 2dm-1468__TlCl.cif | 1.4051 | base | null | 2dm-1468__TlCl | null | null | null |
base | 2dm-1506__TlAs5.cif | 3.1844 | base | null | 2dm-1506__TlAs5 | null | null | null |
base | 2dm-150__PbSe.cif | 3.3219 | base | null | 2dm-150__PbSe | null | null | null |
base | 2dm-1539__BiF3.cif | 2.6383 | base | null | 2dm-1539__BiF3 | null | null | null |
base | 2dm-1540__AlF3.cif | 2.2006 | base | null | 2dm-1540__AlF3 | null | null | null |
base | 2dm-1546__InF.cif | 1.2513 | base | null | 2dm-1546__InF | null | null | null |
base | 2dm-1558__GaF.cif | 2.2482 | base | null | 2dm-1558__GaF | null | null | null |
base | 2dm-1589__TlBr.cif | 0.9677 | base | null | 2dm-1589__TlBr | null | null | null |
base | 2dm-1636__InF3.cif | 2.6614 | base | null | 2dm-1636__InF3 | null | null | null |
base | 2dm-1650__PF3.cif | 0.704 | base | null | 2dm-1650__PF3 | null | null | null |
base | 2dm-1671__YI3.cif | 2.6275 | base | null | 2dm-1671__YI3 | null | null | null |
base | 2dm-1676__In4S3.cif | 1.8657 | base | null | 2dm-1676__In4S3 | null | null | null |
base | 2dm-1681__BeCl2.cif | 1.2311 | base | null | 2dm-1681__BeCl2 | null | null | null |
base | 2dm-1687__GaF.cif | 1.5776 | base | null | 2dm-1687__GaF | null | null | null |
base | 2dm-1719__MgBr2.cif | 1.4809 | base | null | 2dm-1719__MgBr2 | null | null | null |
base | 2dm-1723__GaF3.cif | 2.4376 | base | null | 2dm-1723__GaF3 | null | null | null |
base | 2dm-1751__BF3.cif | 2.1623 | base | null | 2dm-1751__BF3 | null | null | null |
base | 2dm-1763__SnTe.cif | 3.3019 | base | null | 2dm-1763__SnTe | null | null | null |
base | 2dm-196__AlI.cif | 3.5038 | base | null | 2dm-196__AlI | null | null | null |
base | 2dm-2024__ZrCl4.cif | 2.8936 | base | null | 2dm-2024__ZrCl4 | null | null | null |
base | 2dm-2035__BaF2.cif | 1.8923 | base | null | 2dm-2035__BaF2 | null | null | null |
base | 2dm-2042__BaBr2.cif | 2.1553 | base | null | 2dm-2042__BaBr2 | null | null | null |
base | 2dm-2132__AlAs.cif | 2.6281 | base | null | 2dm-2132__AlAs | null | null | null |
base | 2dm-2157__N2O3.cif | 0.6293 | base | null | 2dm-2157__N2O3 | null | null | null |
base | 2dm-2204__SrBr2.cif | 2.2656 | base | null | 2dm-2204__SrBr2 | null | null | null |
base | 2dm-2280__PbS.cif | 1.5728 | base | null | 2dm-2280__PbS | null | null | null |
base | 2dm-2291__HfCl4.cif | 2.8246 | base | null | 2dm-2291__HfCl4 | null | null | null |
base | 2dm-2298__HfF4.cif | 3.6531 | base | null | 2dm-2298__HfF4 | null | null | null |
base | 2dm-2317__CaCl2.cif | 2.094 | base | null | 2dm-2317__CaCl2 | null | null | null |
base | 2dm-2395__As2O3.cif | 2.3577 | base | null | 2dm-2395__As2O3 | null | null | null |
base | 2dm-2405__BaCl2.cif | 1.9641 | base | null | 2dm-2405__BaCl2 | null | null | null |
base | 2dm-2426__TiF4.cif | -1.0249 | base | null | 2dm-2426__TiF4 | null | null | null |
base | 2dm-2440__HgS.cif | 2.2238 | base | null | 2dm-2440__HgS | null | null | null |
base | 2dm-2441__SrCl2.cif | 2.0674 | base | null | 2dm-2441__SrCl2 | null | null | null |
base | 2dm-2504__Bi2O3.cif | 3.0133 | base | null | 2dm-2504__Bi2O3 | null | null | null |
base | 2dm-2517__As2O3.cif | 2.3828 | base | null | 2dm-2517__As2O3 | null | null | null |
base | 2dm-2538__BeBr2.cif | 2.4251 | base | null | 2dm-2538__BeBr2 | null | null | null |
base | 2dm-2547__HfBr4.cif | 2.97 | base | null | 2dm-2547__HfBr4 | null | null | null |
base | 2dm-2582__GaN.cif | 3.9097 | base | null | 2dm-2582__GaN | null | null | null |
base | 2dm-2590__AlN.cif | 2.6861 | base | null | 2dm-2590__AlN | null | null | null |
base | 2dm-2591__MgBr2.cif | 2.8061 | base | null | 2dm-2591__MgBr2 | null | null | null |
base | 2dm-2629__MgI2.cif | 2.4788 | base | null | 2dm-2629__MgI2 | null | null | null |
base | 2dm-2690__BeCl2.cif | 2.2201 | base | null | 2dm-2690__BeCl2 | null | null | null |
base | 2dm-279__SiS.cif | 2.8115 | base | null | 2dm-279__SiS | null | null | null |
base | 2dm-291__GaCl.cif | 1.4378 | base | null | 2dm-291__GaCl | null | null | null |
base | 2dm-2942__AlBr.cif | 2.3561 | base | null | 2dm-2942__AlBr | null | null | null |
base | 2dm-2959__AlF.cif | 1.8911 | base | null | 2dm-2959__AlF | null | null | null |
base | 2dm-3034__HfTaNO3.cif | 2.9039 | base | null | 2dm-3034__HfTaNO3 | null | null | null |
base | 2dm-3045__PbS.cif | 3.4152 | base | null | 2dm-3045__PbS | null | null | null |
base | 2dm-3079__CN2.cif | 2.4873 | base | null | 2dm-3079__CN2 | null | null | null |
base | 2dm-308__As2O5.cif | 2.2285 | base | null | 2dm-308__As2O5 | null | null | null |
base | 2dm-3107__Cu2WSe4.cif | 3.0693 | base | null | 2dm-3107__Cu2WSe4 | null | null | null |
base | 2dm-3210__PbS.cif | 2.8304 | base | null | 2dm-3210__PbS | null | null | null |
base | 2dm-3215__NaI.cif | 2.5071 | base | null | 2dm-3215__NaI | null | null | null |
base | 2dm-321__NdF3.cif | 0.1971 | base | null | 2dm-321__NdF3 | null | null | null |
base | 2dm-3278__PbS.cif | 1.2845 | base | null | 2dm-3278__PbS | null | null | null |
base | 2dm-3338__SnS.cif | 2.0997 | base | null | 2dm-3338__SnS | null | null | null |
base | 2dm-3352__GeS2.cif | 1.8247 | base | null | 2dm-3352__GeS2 | null | null | null |
base | 2dm-336__SbO2.cif | 2.8237 | base | null | 2dm-336__SbO2 | null | null | null |
base | 2dm-3393__AgClO4.cif | 2.0415 | base | null | 2dm-3393__AgClO4 | null | null | null |
base | 2dm-3412__KH2N.cif | 3.0747 | base | null | 2dm-3412__KH2N | null | null | null |
base | 2dm-3416__PbIF.cif | 2.9313 | base | null | 2dm-3416__PbIF | null | null | null |
base | 2dm-3439__DyCl3.cif | 1.6436 | base | null | 2dm-3439__DyCl3 | null | null | null |
base | 2dm-3440__P2H4PbO4.cif | 1.988 | base | null | 2dm-3440__P2H4PbO4 | null | null | null |
base | 2dm-3449__AgN3.cif | 3.4585 | base | null | 2dm-3449__AgN3 | null | null | null |
base | 2dm-344__SiO.cif | 1.7564 | base | null | 2dm-344__SiO | null | null | null |
base | 2dm-346__GaCl.cif | 1.8967 | base | null | 2dm-346__GaCl | null | null | null |
base | 2dm-3476__AgClO2.cif | 0.8523 | base | null | 2dm-3476__AgClO2 | null | null | null |
base | 2dm-3491__Au2Se2O7.cif | 1.2514 | base | null | 2dm-3491__Au2Se2O7 | null | null | null |
base | 2dm-3517__CuBr.cif | 0.291 | base | null | 2dm-3517__CuBr | null | null | null |
base | 2dm-3519__P2O5.cif | 1.9835 | base | null | 2dm-3519__P2O5 | null | null | null |
base | 2dm-3523__GaTeCl.cif | 2.9859 | base | null | 2dm-3523__GaTeCl | null | null | null |
base | 2dm-3533__CaThBr6.cif | 2.222 | base | null | 2dm-3533__CaThBr6 | null | null | null |
base | 2dm-3538__ZrIN.cif | 2.8107 | base | null | 2dm-3538__ZrIN | null | null | null |
base | 2dm-3548__KNb3O8.cif | 1.2301 | base | null | 2dm-3548__KNb3O8 | null | null | null |
base | 2dm-354__YBr3.cif | 1.983 | base | null | 2dm-354__YBr3 | null | null | null |
base | 2dm-3556__AlClO.cif | 2.5533 | base | null | 2dm-3556__AlClO | null | null | null |
base | 2dm-3561__PbO.cif | -0.7224 | base | null | 2dm-3561__PbO | null | null | null |
base | 2dm-3585__InClO.cif | 2.8617 | base | null | 2dm-3585__InClO | null | null | null |
base | 2dm-3596__ErSCl.cif | 2.5636 | base | null | 2dm-3596__ErSCl | null | null | null |
base | 2dm-3625__PbBrF.cif | 2.9251 | base | null | 2dm-3625__PbBrF | null | null | null |
base | 2dm-3632__NaGaH4.cif | 2.4959 | base | null | 2dm-3632__NaGaH4 | null | null | null |
base | 2dm-3637__RbBrF4.cif | -0.6263 | base | null | 2dm-3637__RbBrF4 | null | null | null |
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InvDesMobility Data Artifacts
This dataset repository contains compact data artifacts needed to reproduce the InvDesMobility generation, feedback, and ranking workflow. Large generated candidate pools, VASP raw outputs, WAVECAR/CHGCAR files, local database files, and private runtime configuration are intentionally excluded.
Paper and Repositories
- Paper: InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery
- arXiv: https://arxiv.org/abs/2606.16133
- Project page: https://dreamlufei.github.io/invDesMobility/
- GitHub: https://github.com/DreamLufei/invDesMobility
- Loop repository: https://github.com/DreamLufei/invdesmobility_loop
- Mobility workflow: https://github.com/DreamLufei/2d-mobility
- Zenodo: https://doi.org/10.5281/zenodo.20475023
Contents
hf_preview/: Parquet preview tables configured for the Hugging Face Dataset Viewer.seed/high_quality_280_cif/: curated high-quality 2D seed CIF library.diffcsp_datasets/mobility2d_highquality280/: seed DiffCSP train/validation/test splits.diffcsp_datasets/mobility2d_feedback_round_XX/: feedback-augmented DiffCSP splits.alignn_mobility_datasets/: ALIGNN mobility ranker id/target manifests.closed_loop_feedback/: trusted/rejected feedback CSVs and compact CIF archives by loop.metadata/: small metadata summaries from the public repository.
Use
These files are designed to be copied or symlinked into the paths expected by
invDesMobility/00_project/paths.sh, or referenced through environment
overrides in the pipeline scripts.
Exclusions
The following are deliberately not included:
- VASP outputs, pseudopotentials, WAVECAR, CHGCAR, OUTCAR, vasprun.xml, vaspout.h5.
- Large generated raw pools and screening scratch directories.
- PostgreSQL/MongoDB local state.
- API keys, SMTP credentials,
.envfiles, and LLM provider credentials.
Limitations
The feedback records reflect the trusted-channel rules used by the accompanying workflow. Users should inspect the validation criteria in the code repositories before using these data for claims beyond reproducing the reported workflow.
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