nayoung10/mofflow2-data

MOFFlow-2 Preprocessed Dataset

Preprocessed data artifacts for MOFFlow-2 tasks:

• Structure prediction (csp)
• Generation (gen)

Included assets: LMDB datasets, sequence data (mof_sequence_*.json), split files, and metal library (metal_lib_train.pkl).

Project repo: https://github.com/nayoung10/MOFFlow-2

Files

• lmdb/csp/train.tar.gz
• lmdb/csp/val.tar.gz
• lmdb/csp/test.tar.gz
• lmdb/gen/train.tar.gz
• lmdb/gen/val.tar.gz
• seqs/seqs_data.tar.gz
• splits.tar.gz
• metals/metal_lib_train.pkl
• SHA256SUMS

Quick Start (download + verify + extract)

# Download all files from this dataset repo
hf download lkny123/mofflow2-data --repo-type dataset --local-dir .

# Verify integrity
sha256sum -c SHA256SUMS

Extract into MOFFlow-2 project layout ($PROJECT_ROOT/data):

# Example assumes you are in your MOFFlow-2 root
mkdir -p data/lmdb/csp data/lmdb/gen data/seqs data/splits data/metals/gen

tar -xzf lmdb/csp/train.tar.gz -C data/lmdb/csp
tar -xzf lmdb/csp/val.tar.gz -C data/lmdb/csp
tar -xzf lmdb/csp/test.tar.gz -C data/lmdb/csp

tar -xzf lmdb/gen/train.tar.gz -C data/lmdb/gen
tar -xzf lmdb/gen/val.tar.gz -C data/lmdb/gen

tar -xzf seqs/seqs_data.tar.gz -C data
cp seqs/vocab.json data/seqs/vocab.json
tar -xzf splits.tar.gz -C data
cp metals/metal_lib_train.pkl data/metals/gen/metal_lib_train.pkl

Expected result:

• data/lmdb/csp/MetalOxo_final_{train,val,test}.lmdb
• data/lmdb/gen/MetalOxo_final_{train,val}.lmdb
• data/seqs/mof_sequence_{train,val}.json, data/seqs/vocab.json
• data/splits/...
• data/metals/gen/metal_lib_train.pkl

Citation

If you use this dataset, please cite the MOFFlow-2 paper and repository.