README.md

metadata

tags:
  - materials-science
  - crystal-structures
  - graph-ml
  - inverse-design
  - mobility
  - density-functional-theory
  - closed-loop-discovery
  - arxiv:2606.16133
license: other
license_name: invdesmobility-research-artifact-license
license_link: >-
  https://huggingface.co/datasets/DreamLufei/invDesMobility-data/blob/main/LICENSE
pretty_name: InvDesMobility Data Artifacts
configs:
  - config_name: trusted_channels
    data_files:
      - split: train
        path: hf_preview/trusted_channels_all.parquet
  - config_name: trusted_materials
    data_files:
      - split: train
        path: hf_preview/trusted_materials_all.parquet
  - config_name: rejected_feedback
    data_files:
      - split: train
        path: hf_preview/rejected_feedback_all.parquet
  - config_name: feedback_summary
    data_files:
      - split: train
        path: hf_preview/feedback_summary.parquet
  - config_name: alignn_round09_manifest
    data_files:
      - split: train
        path: hf_preview/alignn_round09_dataset_manifest.parquet
  - config_name: alignn_round_manifest_summary
    data_files:
      - split: train
        path: hf_preview/alignn_round_manifest_summary.parquet
  - config_name: materials_export_summary
    data_files:
      - split: train
        path: hf_preview/materials_export_summary.parquet

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, .env files, 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.