qmof_project / data

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  1. Upload convert_odac25_aselmdb_to_is2re.py

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  2. Upload ODAC25/odac25_hand_made_is2re_on_validation_set.tar

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  3. Upload odac25_ONLY_VALIDATION_SET_is2re_dataset_analysis.ipynb

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  1. Upload README.md

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  1. Upload MOSAEC_full_and_partial.tar

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  2. Rename data/util/preprocess_hmof.py to data/util/prepare_hmof.py

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  3. Rename data/util/preprocess_asr.py to data/util/prepare_asr.py

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  4. Delete data/util/id_prop_qmof.csv

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  5. Delete data/util/id_prop_init_h2o_adsorption_energy.csv

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  6. Delete data/util/id_prop_init_co2_adsorption_energy.csv

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  7. Delete data/util/id_prop_hmof.csv

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  8. Delete data/util/id_prop_asr.csv

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  9. Upload 2 files

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  10. Delete data/original_data/CoreMOF_CSD_Modified_Due_Diligence.ipynb

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  12. Upload CoreMOF_CR_Full.tar

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  13. Upload CoreMOF_CSD_Modified_Due_Diligence.ipynb

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  15. Rename data/cif_plus_idprop/ASR.tar to data/cif_plus_idprop/CoreMof_SI_NOT_FULL_ASR.tar

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  17. Upload Core_MOF_CSD-modified.zip

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  18. Rename data/original_data/CoreMof/CoREMOF2024DB_SI_20250204.zip to data/original_data/CoreMof/NOT_FULL_FROM_ZENODO_CoREMOF2024DB_SI_20250204.zip

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  1. Upload HMOF.tar

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  2. Rename data/util/QMOF.tar to data/cif_plus_idprop/QMOF.tar

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  3. Rename data/util/ODAC_init.tar to data/cif_plus_idprop/ODAC_init.tar

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  4. Rename data/util/ASR.tar to data/cif_plus_idprop/ASR.tar

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  5. Rename data/util/QMOF_Full.tar to data/util/QMOF.tar

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  6. Upload ASR.tar

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  8. Rename data/original_data/hmof/bulk-dl-mofdb-version-dc8a0295db.zip to data/original_data/hMof/bulk-dl-mofdb-version-dc8a0295db.zip

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  9. Upload 2 files

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  10. Upload hmof_cgcnn_lmdb.tar

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  1. Upload asr_cgcnn_lmdb.tar

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  2. Delete data/lmdb/MGT/odac_h2o_mgt_lmdb_all_energies.tar

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  3. Delete data/lmdb/MGT/odac_co2_mgt_lmdb_all_energies.tar

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  1. Upload 2 files

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  2. Upload odac_h2o_mgt_lmdb.tar

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  3. Upload odac_co2_mgt_lmdb.tar

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  4. Rename data/lmdb/MGT/odac_h2o_mgt_lmdb.tar to data/lmdb/MGT/odac_h2o_mgt_lmdb_all_energies.tar

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  5. Rename data/lmdb/MGT/odac_co2_mgt_lmdb.tar to data/lmdb/MGT/odac_co2_mgt_lmdb_all_energies.tar

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  6. Rename data/QMOF_Full.tar to data/util/QMOF_Full.tar

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  7. Rename data/ODAC_init.tar to data/util/ODAC_init.tar

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  8. Delete data/util/id_prop_relaxed_h2o_adsorption_energy.csv

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  9. Delete data/util/make_small_data.py

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  10. Delete data/util/id_prop_relaxed_co2_adsorption_energy.csv

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  11. Upload odac23_is2r.tar.gz

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  12. Create DEPRECATED.md

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  13. Upload preprocess/qmof_preprocessor.py

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  14. Delete data/lmdb/CGCNN/preprocess/README.md

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  15. Upload 2 files

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