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README.md

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----
-license: cc-by-4.0
----
+---
+license: cc-by-4.0
+tags:
+- chemistry
+pretty_name: Open Molecular Crystals 2025 (OMC25) dataset
+size_categories:
+- 10M<n<100M
+---
+
+<h1 align="center" style="font-size: 36px;">
+Open Molecular Crystals 2025 (OMC25)<br>
+Dataset
+</h1>
+
+<p align="center">
+  <img width="800" src="./omc25.svg">
+</p>
+
+
+## Dataset
+#### LICENSE: The OMC25 dataset is provided under a CC-BY-4.0 license
+
+OMC25 represents the largest high quality molecular crystal DFT dataset.
+OMC25 was generated at the PBE-D3 level of theory as implemented in Vienna Ab initio Simulation Package (VASP). OMC25 includes structures sampled from relaxation trajectories of molecular crystals generated by [Genarris 3.0](https://chemrxiv.org/engage/chemrxiv/article-details/685d9e933ba0887c33139611) starting from molecules in the [OE62 dataset](https://www.nature.com/articles/s41597-020-0385-y). For more details on the dataset, see [arXiv](https://arxiv.org/abs/xxxx.xxxxx).
+
+Here we provide the OMC25 training and validation splits. Dataset files are written as ase-db [`LMDBDatabase`](https://gitlab.com/ase/ase-db-backends/-/blob/main/ase_db_backends/aselmdb.py) objects. 
+
+| Splits | Size | Starting Molecular crystals | Starting Molecules | Storage | Download |
+| :-----: | :---: | :---: | :---: | :--: | :------: |
+| Train     | 24,870,226   | 207,271 | 44,403 |    139GB    | [train.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omc/250802/omc_train_250802.tar.gz)     |
+| Val     | 1,386,816   | 11,570 | 2,467 |    7.6GB    | [val.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omc/250802/omc_val_250802.tar.gz)     |
+
+We also provide further detailed information on all unique initial molecular crystal structures that underwent structural relaxations in [omc25-starting-crystals.csv](https://huggingface.co/datasets/facebook/OMC25-dataset/resolve/main/omc25-starting-crystals.csv) (description of its columns is shown below).
+
+| Column name | Description |
+|---|---|
+| `csd_refcode` | CSD reference code of molecule from OE62 dataset |
+| `z_value` | Number of molecular formula units in the crystal unit cell |
+| `genarris_step` | Sampled from generation (`gener`) or Rigid Press (`press`) step of Genarris 3.0 |
+| `xtal.id` | Unique crystal identifier among putative structures from Genarris step |
+| `split` | Structure was included in the training (`train`) or validation (`val`) split |
+| `nframes` | Number of frames sampled from relaxation trajectory |
+| `mol.composition`, `xtal.composition` | Composition of molecule and crystal, respectively |
+| `mol.natoms`, `xtal.natoms` | Number of atoms in molecule and crystal unit cell, respectively |
+| `mol.mass`, `xtal.mass` | Molar mass in g/mol of molecule and crystal unit cell, respectively |
+| `xtal.spacegroup` | Crystal space group with SYMPREC=10<sup>-5</sup> symmetry tolerance |
+
+
+## How to read the data
+
+The OMC25 datasets can be accessed with the [fairchem](https://github.com/facebookresearch/fairchem) library. The package can be [installed](https://github.com/facebookresearch/fairchem#installation) with:
+```
+pip install fairchem-core
+```
+
+Once installed, a dataset can be read as follows
+```python
+from fairchem.core.datasets import AseDBDataset
+
+dataset_path = "/path/to/omc25/dir/train"
+dataset = AseDBDataset({"src": dataset_path})
+
+# index the dataset to get a structure
+atoms = dataset.get_atoms(0)
+atomic_positions = atoms.positions
+atomic_numbers = atoms.get_atomic_numbers()
+```
+
+Structures are stored as ASE [Atoms objects](https://wiki.fysik.dtu.dk/ase/ase/atoms.html). Each structure contains DFT total energy (eV), force (eV/Å), and stress (eV/Å<sup>3</sup>) labels. Additionally, `atoms.info` contains several other properties and metadata that may be important
+for model development:
+
+`atoms.info:`
+
+```
+sid: XAZMUI-2-gener-b8a1abc1a6916c7-84 ## Unique structure identifier consisting of information below and also the index of the structure frame in the filtered relaxation trajectory
+csd_refcode: XAZMUI ## CSD reference code of molecule from OE62 dataset
+z_value: 2 ## Number of molecules in the crystal unit cell
+genarris_step: gener ## Sampled from generation (gener) or Rigid Press (press) step of Genarris 3.0
+xtal.id: b8a1abc1a6916c7 ## Unique crystal identifier among putative structures from Genarris step
+source: omc25_data/dft_relax/batch1/XAZMUI/2/gener/b8a1abc1a6916c7 ## Unique internal identifier
+```
+
+## Model checkpoints
+
+Baseline model checkpoints trained on the full OMC25 dataset can be found at [https://huggingface.co/facebook/OMC25-models](https://huggingface.co/facebook/OMC25-models) and [https://huggingface.co/facebook/UMA](https://huggingface.co/facebook/UMA).
+
+## Support
+If you run into any issues feel free to post your questions or comments on [Github Issues](https://github.com/facebookresearch/fairchem/issues).
+
+## Citation
+If you use this work, please cite:
+```
+@misc{gharakhanyan2025openmolecularcrystals2025omc25dataset,
+      title={Open Molecular Crystals 2025 (OMC25) Dataset and Models}, 
+      author={Vahe Gharakhanyan and Luis Barroso-Luque and Yi Yang and Muhammed Shuaibi and Kyle Michel and Daniel S. Levine and Misko Dzamba and Xiang Fu and Meng Gao and Xingyu Liu and Haoran Ni and Keian Noori and Brandon M. Wood and Matt Uyttendaele and Arman Boromand and C. Lawrence Zitnick and Noa Marom and Zachary W. Ulissi and Anuroop Sriram},
+      year={2025},
+      eprint={2508.02651},
+      archivePrefix={arXiv},
+      primaryClass={physics.chem-ph},
+      url={https://arxiv.org/abs/2508.02651},
+}
+```