Initial release of MLIP-liquid-corrections

.gitattributes

@@ -58,3 +58,5 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 # Video files - compressed
 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
+ATM/atm_dataset.csv filter=lfs diff=lfs merge=lfs -text
+BSSE/bsse_dataset.csv filter=lfs diff=lfs merge=lfs -text

ATM/atm_dataset.csv

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+size 1109414589

ATM/omol25_spice_cleaned_corrected_atm.h5

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+size 4284598742

BSSE/bsse_dataset.csv

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+oid sha256:78570b7260abd6675c0375b6349b9913640c6f284d63f55985c0bf021bc88013
+size 253605024

BSSE/omol25_spice_cleaned_corrected_bsse.h5

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+version https://git-lfs.github.com/spec/v1
+oid sha256:148cecf54de632f8cc80a8a5d2d33f2cd2e9c4f397d3b26b8036c0b2f46daf61
+size 1451220128

CITATION.md

@@ -0,0 +1,11 @@
+# Citation
+
+When using MLIP-liquid-corrections, acknowledge this release and cite its
+upstream data publications:
+
+- *The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models*,
+  [arXiv:2505.08762](https://doi.org/10.48550/arXiv.2505.08762).
+- For SPICE-origin structures: Peter Eastman et al., *SPICE, A Dataset of
+  Drug-like Molecules and Peptides for Training Machine Learning Potentials*,
+  Scientific Data 10, 11 (2023),
+  [doi:10.1038/s41597-022-01882-6](https://doi.org/10.1038/s41597-022-01882-6).

DATA_MANIFEST.sha256

@@ -0,0 +1,11 @@
+d8a988863a0d92842dd1f5fd107dece52bc76194b4292efef8aca34948b8f820  ATM/atm_dataset.csv
+fde86c726470b260435108f18c43296120242370ab935cdedfc0be234c37a44a  ATM/omol25_spice_cleaned_corrected_atm.h5
+78570b7260abd6675c0375b6349b9913640c6f284d63f55985c0bf021bc88013  BSSE/bsse_dataset.csv
+148cecf54de632f8cc80a8a5d2d33f2cd2e9c4f397d3b26b8036c0b2f46daf61  BSSE/omol25_spice_cleaned_corrected_bsse.h5
+9b9789d57818470aacfc0319ec09867d70404282518d3d539ad7d8c9cad2c2b8  CITATION.md
+728616ad8b0aaea627d3c478d3d7623cffe2106af6ac3ade15e65f72d74a82c7  DATA_PROVENANCE.md
+b0795076b6787cb92063ffd73df82a6930705dca321b249e10a9ad5175428fff  LICENSE
+03126ece25322e2f3dfb03304c1c8237d91add73456c87d73d47b0a3ea2d868d  NOTICE
+90af9b3ba3d4493694931f399edec1bcfa63ec765b9c2e510dcb93ff32bd3bd3  README.md
+bbf8332acd775eea9c85cc4c2b47780131c90de4fe925750c4a0a2e9f59bbd35  THIRD_PARTY_NOTICES.md
+217d1ac040e6c855bec2f0b62eee2a39ec0539541bd9c86860876f032d528d55  dataset_info.json

DATA_PROVENANCE.md

@@ -0,0 +1,37 @@
+# Data provenance
+
+MLIP-liquid-corrections contains ATM and BSSE correction data derived from
+[OMol25](https://huggingface.co/facebook/OMol25), including SPICE-origin
+structures. See the [OMol25 project](https://fair-chem.github.io/omol25/) and
+[CITATION.md](CITATION.md) for upstream references.
+
+## Processing
+
+ATM dispersion and counterpoise/BSSE calculations provide the correction
+labels. Both subsets use one HDF5 group per configuration, containing element
+identities, coordinates, energy, forces, and SMILES. ATM was converted
+from a concatenated layout while preserving atom order and numerical values;
+BSSE retains its native numerical fields. Units and sign conventions are
+listed in [README.md](README.md).
+
+Source metadata is retained in CSV indices. HDF5 group IDs use `source_key`,
+with only `smiles` and `mapped_smiles` stored as configuration attributes.
+Source keys, shard basenames, SPICE names, conformer indices, and original
+mapped SMILES were recovered from retained source records. Configurations
+were matched to source coordinates and element identities with a tolerance
+of 1e-4 Å. Canonical SMILES preserve molecular identity and stereochemistry;
+remapped atom indices follow the HDF5 atom order.
+
+## Release contents
+
+The release contains 1,606,854 ATM and 419,753 BSSE configurations. The
+records use source record IDs as group names and preserve atom order,
+numerical labels, units, and signs. [dataset_info.json](dataset_info.json) contains statistics and validation
+metadata; [DATA_MANIFEST.sha256](DATA_MANIFEST.sha256) identifies release files.
+No train/test partition or row-wise cross-subset pairing is supplied.
+
+## Rights
+
+Project-authored material and OMol25-derived material are distributed under
+CC BY 4.0. Preserve the attribution in [NOTICE](NOTICE),
+[THIRD_PARTY_NOTICES.md](THIRD_PARTY_NOTICES.md), and [CITATION.md](CITATION.md).

LICENSE

@@ -0,0 +1,397 @@
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+

NOTICE

@@ -0,0 +1,10 @@
+MLIP-liquid-corrections
+
+Project-authored corrections, transformations, metadata, documentation, and
+compilation: Copyright 2026 ByteDance Ltd. and/or its affiliates.
+
+This release includes OMol25-derived material and is distributed under
+CC BY 4.0. Upstream rights remain with their respective rights holders.
+Preserve attribution; see LICENSE, THIRD_PARTY_NOTICES.md, and CITATION.md.
+
+This NOTICE is informational and grants no additional rights.

README.md

@@ -1,3 +1,126 @@
 ---
 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
+
+Molecular structures with Axilrod–Teller–Muto (ATM) dispersion corrections
+and basis-set superposition error (BSSE) quantities derived from
+[OMol25](https://huggingface.co/facebook/OMol25), including SPICE-origin records.
+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
+
+The CSV columns `record_id`, `h5_key`, `num_atoms`, and `h5_file` identify each
+configuration and its HDF5 location. In both subsets, `record_id` and `h5_key`
+are the original `source_key`, such as `train_1000`. ATM also retains
+`frame_index`, the original zero-based source frame index.
+
+### 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.
+Entries prefixed with `@` are attributes on the configuration group.
+
+**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 CSV indices retain the source and validation fields, including
+`geometry_error_angstrom` for source-coordinate matching error.
+
+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.

THIRD_PARTY_NOTICES.md

@@ -0,0 +1,23 @@
+# Third-party data notices
+
+## OMol25
+
+This release contains molecular structures derived from OMol25.
+
+- [Project](https://fair-chem.github.io/omol25/)
+- [Dataset](https://huggingface.co/facebook/OMol25)
+- [Paper](https://doi.org/10.48550/arXiv.2505.08762)
+- License: CC BY 4.0; see [LICENSE](LICENSE).
+
+## SPICE-origin structures
+
+SPICE-origin records entered through the OMol25 processing pipeline. Cite
+Peter Eastman et al., *SPICE, A Dataset of Drug-like Molecules and Peptides for
+Training Machine Learning Potentials*, Scientific Data 10, 11 (2023),
+[doi:10.1038/s41597-022-01882-6](https://doi.org/10.1038/s41597-022-01882-6).
+
+## Attribution
+
+Project-authored and OMol25-derived material are distributed under CC BY 4.0.
+Preserve source attribution when redistributing or creating derived works;
+upstream rights remain with their respective rights holders.

dataset_info.json

@@ -0,0 +1,405 @@
+{
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+      "forces_unit": "eV/angstrom",
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+      "input_h5_format": "compact_correction_with_species_v1",
+      "record_key_template": "{source_key}",
+      "index_columns": [
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+        "h5_key",
+        "frame_index",
+        "num_atoms",
+        "h5_file",
+        "source_key",
+        "source_file",
+        "spice_name",
+        "spice_frame",
+        "source_smiles",
+        "smiles",
+        "mapped_smiles",
+        "smiles_status",
+        "geometry_error_angstrom"
+      ],
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+        "h5_file",
+        "source_key",
+        "source_file",
+        "spice_name",
+        "spice_frame",
+        "source_smiles",
+        "smiles",
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+        "smiles_status",
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+    }
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+    "all_smiles_geometry_and_atom_maps_checked": true,
+    "all_numeric_datasets_exactly_unchanged_after_metadata": true,
+    "all_hdf5_metadata_matches_validated_records": true,
+    "all_hdf5_group_ids_match_source_key": true,
+    "all_numeric_datasets_bitwise_unchanged_after_group_rename": true,
+    "all_smiles_statuses_verified": true
+  },
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+  "metadata_recovery": {
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+    "mapped_atom_numbering": "one based, aligned with HDF5 rows",
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+  },
+  "schema_update": {
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+    "hdf5_configuration_attributes": [
+      "smiles",
+      "mapped_smiles"
+    ],
+    "removed_hdf5_configuration_attributes": [
+      "source_key",
+      "source_file",
+      "spice_name",
+      "spice_frame",
+      "source_smiles",
+      "smiles_status"
+    ],
+    "csv_source_metadata_retained": true,
+    "csv_record_order_atom_order_units_and_signs_preserved": true
+  }
+}