metadata
pretty_name: AtomMOF-data
tags:
- materials
- chemistry
- mof
- adsorption
license: other
AtomMOF-data
Preprocessed datasets for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction.
Main repository: https://github.com/nayoung10/AtomMOF
Contents
This repository contains two datasets:
bwdb/odac25/
Expected structure:
bwdb/
├── metal/
│ └── metal_lib_csp.pkl
├── bwdb_test_metadata.pkl
├── bwdb_test.lmdb
├── bwdb_train_metadata.pkl
├── bwdb_train.lmdb
├── bwdb_val_metadata.pkl
└── bwdb_val.lmdb
odac25/
├── metal/
│ └── metal_dict_train.pkl
├── odac25_test_metadata.pkl
├── odac25_test.lmdb
├── odac25_train_metadata.pkl
├── odac25_train.lmdb
├── odac25_val_metadata.pkl
├── odac25_val.lmdb
└── test_system_indices.pkl
Usage
Download with Hugging Face CLI:
hf download nayoung10/AtomMOF-data \
--repo-type dataset \
--include "bwdb/**" \
--include "odac25/**" \
--local-dir data
Citation
If you use this dataset, please cite:
@article{kim2026atommof,
title={AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction},
author={Kim, Nayoung and Kim, Honghui and Yu, Sihyun and Kim, Minkyu and Kim, Seongsu and Ahn, Sungsoo},
journal={arXiv preprint arXiv:2602.07351},
year={2026}
}