---
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.