| --- |
| license: cc-by-4.0 |
| language: |
| - en |
| pretty_name: MLIP-liquid-corrections |
| size_categories: |
| - 1M<n<10M |
| tags: |
| - chemistry |
| - molecular-dynamics |
| - interatomic-potentials |
| - bsse |
| - dispersion |
| configs: |
| - config_name: atm |
| data_files: |
| - split: full |
| path: "ATM/atm_dataset.csv" |
| - config_name: bsse |
| data_files: |
| - split: full |
| path: "BSSE/bsse_dataset.csv" |
| --- |
| |
| # MLIP-liquid-corrections |
|
|
| ## Dataset Summary |
|
|
| MLIP-liquid-corrections provides energy and force labels for basis-set |
| superposition error (BSSE) and Axilrod–Teller–Muto (ATM) corrections. The |
| molecular configurations are derived from |
| [OMol25](https://huggingface.co/facebook/OMol25), including SPICE-origin |
| structures. |
|
|
| BSSE labels were calculated using the counterpoise (CP) method at the |
| ωB97M-V/def2-TZVPD level of theory. ATM labels were calculated from the |
| three-body term of D4 using the ωB97M (`wb97m`) parameterization. |
|
|
| The dataset contains 2,026,607 configurations covering H, C, N, O, F, P, S, |
| Cl, and Br. Energy and force labels describe corrections rather than total |
| molecular energies and forces. |
|
|
| ## Subsets |
|
|
| | Subset | Configurations | Description | |
| | --- | ---: | --- | |
| | ATM | 1,606,854 | Additive ATM energy and force corrections. | |
| | BSSE | 419,753 | Native BSSE energy and force quantities. | |
|
|
| Both subsets use the Hugging Face split `full`. Source IDs beginning with |
| `train_` do not define a train/test split. Cross-subset records are not aligned |
| by row number. |
|
|
| ## Dataset Structure |
|
|
| Each subset contains a CSV index and one HDF5 file: |
|
|
| ```text |
| ATM/ |
| atm_dataset.csv |
| omol25_spice_cleaned_corrected_atm.h5 |
| BSSE/ |
| bsse_dataset.csv |
| omol25_spice_cleaned_corrected_bsse.h5 |
| ``` |
|
|
| ### CSV Index |
|
|
| Both CSV indices contain exactly these five columns: |
|
|
| ```text |
| h5_key,num_atoms,spice_name,smiles,mapped_smiles |
| ``` |
|
|
| `h5_key` is the original source record ID, such as `train_1000`, and names the |
| corresponding HDF5 group. Select the HDF5 file from the index's ATM or BSSE |
| subset. `num_atoms` is the configuration's atom count. `spice_name` is the |
| source SPICE molecular name and may be shared by multiple configurations. |
| `smiles` and `mapped_smiles` follow the conventions described below. |
|
|
| ### HDF5 Format |
|
|
| Both files use `grouped_correction_with_species_v1`, with one top-level group |
| per configuration. `N` is the number of atoms in that configuration. |
|
|
| **ATM** |
|
|
| ```text |
| /train_1000/ |
| atomic_numbers (N,) uint8 |
| positions (N, 3) float64 |
| ATM_energy scalar float64 |
| ATM_forces (N, 3) float64 |
| smiles scalar UTF-8 string |
| mapped_smiles scalar UTF-8 string |
| ``` |
|
|
| **BSSE** |
|
|
| ```text |
| /train_10000403/ |
| atomic_numbers (N,) uint8 |
| positions (N, 3) float64 |
| BSSE_energy scalar float64 |
| BSSE_forces (N, 3) float64 |
| smiles scalar UTF-8 string |
| mapped_smiles scalar UTF-8 string |
| ``` |
|
|
| Each HDF5 group retains only the fixed-length UTF-8 attributes `smiles` and |
| `mapped_smiles`. Atom map `j+1` in `mapped_smiles` corresponds to atom row `j`. |
| The SMILES values in the CSV indices match the corresponding HDF5 group |
| attributes. |
|
|
| See [DATA_PROVENANCE.md](DATA_PROVENANCE.md) for source and processing details, |
| [dataset_info.json](dataset_info.json) for statistics, and |
| [DATA_MANIFEST.sha256](DATA_MANIFEST.sha256) for file hashes. |
|
|
| ### Units |
|
|
| | Quantity | ATM | BSSE, native | |
| | --- | --- | --- | |
| | Position | Å | Å | |
| | Energy | eV | Hartree | |
| | Force | eV/Å | Hartree/Bohr | |
|
|
| For additive BSSE corrections, negate and convert the native labels: |
|
|
| ```text |
| E_additive[eV] = -BSSE_energy * 27.211386245988 |
| F_additive[eV/Å] = -BSSE_forces * 27.211386245988 / 0.529177210903 |
| ``` |
|
|
| ## License and Citation |
|
|
| [Creative Commons Attribution 4.0 International (CC BY 4.0)](LICENSE). |
| Preserve [NOTICE](NOTICE) and [THIRD_PARTY_NOTICES.md](THIRD_PARTY_NOTICES.md) |
| when redistributing. See [CITATION.md](CITATION.md) for the OMol25 and SPICE |
| publications. |
|
|
| When using the BSSE and ATM data, please cite the associated study: |
|
|
| ```bibtex |
| @misc{wang2026subtleenergycorrectionsreshape, |
| title={Subtle Energy Corrections Reshape Condensed-Phase Property Predictions from a Machine-Learning Interatomic Potential}, |
| author={Haihui Wang and Xinyan Wang and Jiashu Liang and Yuanheng Wang and Chang Han and Wen Yan and Tianze Zheng and Kuang Yu}, |
| year={2026}, |
| eprint={2611.06109}, |
| archivePrefix={arXiv}, |
| primaryClass={physics.chem-ph}, |
| url={https://arxiv.org/abs/2611.06109}, |
| } |
| ``` |
|
|
