Datasets:
Formats:
parquet
Size:
1K - 10K
ArXiv:
Tags:
materials-science
crystal-structures
graph-ml
inverse-design
mobility
density-functional-theory
License:
| 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. | |