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, 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:
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:
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
/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
/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 for source and processing details, dataset_info.json for statistics, and 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:
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). Preserve NOTICE and THIRD_PARTY_NOTICES.md when redistributing. See CITATION.md for the OMol25 and SPICE publications.
When using the BSSE and ATM data, please cite the associated study:
@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},
}