| | --- |
| | license: cc-by-4.0 |
| | tags: |
| | - chemistry |
| | - materials |
| | --- |
| | |
| | <h1 align="center" style="font-size: 36px;">Meta Open Materials 2024 (OMat24) Dataset</h1> |
| |
|
| | <p align="center"> |
| | <img width="559" height="200" src="https://cdn-uploads.huggingface.co/production/uploads/67004f02d66ad0efb0d494c3/yYySyR4CZjnRr09MB33bS.png"? |
| | </p> |
| |
|
| | ## Overview |
| | Several datasets were utilized in this work. We provide open access to all datasets used to help accelerate research in the community. |
| | This includes the OMat24 dataset as well as our modified sAlex dataset. Details on the different datasets are provided below. |
| |
|
| | The OMat24 datasets can be used with the [FAIRChem package](https://fair-chem.github.io/). See section on "How to read the data" below for a minimal example. |
| |
|
| | ## Datasets |
| |
|
| | ### OMat24 Dataset |
| | The OMat24 dataset contains a mix of single point calculations of non-equilibrium structures and |
| | structural relaxations. The dataset contains structures labeled with total energy (eV), forces (eV/A) |
| | and stress (eV/A^3). The dataset is provided in ASE DB compatible lmdb files. |
| |
|
| | We provide two splits - train and validation. Each split is comprised of several subdatasets based on the different input generation strategies, see paper for more details. |
| |
|
| | The OMat24 train and validation splits are fully compatible with the Matbench Discovery benchmark test set. |
| | 1. The splits do not contain any structure that has a protostructure label present in the initial or relaxed |
| | structures of the WBM dataset. |
| | 2. The splits do not include any structure that was generated starting from an Alexandria relaxed structure with |
| | protostructure lable in the intitial or relaxed structures of the WBM datset. |
| | |
| | ##### <ins> Train </ins> |
| | | Sub-dataset | Size | Download | |
| | | :-----: | :--: | :------: | |
| | | rattled-1000 | 11,388,510 | [rattled-1000.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/rattled-1000.tar.gz) | |
| | | rattled-1000-subsampled | 3,879,741 | [rattled-1000-subsampled.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/rattled-1000-subsampled.tar.gz) | |
| | | rattled-500 | 6,922,197 | [rattled-500.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/rattled-500.tar.gz) | |
| | | rattled-500-subsampled | 3,975,416 | [rattled-500-subsampled.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/rattled-500-subsampled.tar.gz) | |
| | | rattled-300 | 6,319,139 | [rattled-300.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/rattled-300.tar.gz) | |
| | | rattled-300-subsampled | 3,464,007 | [rattled-300-subsampled.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/rattled-300-subsampled.tar.gz) | |
| | | aimd-from-PBE-1000-npt | 21,269,486 | [aimd-from-PBE-1000-npt.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/aimd-from-PBE-1000-npt.tar.gz) | |
| | | aimd-from-PBE-1000-nvt | 20,256,650 | [aimd-from-PBE-1000-nvt.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/aimd-from-PBE-1000-nvt.tar.gz) | |
| | | aimd-from-PBE-3000-npt | 6,076,290 | [aimd-from-PBE-3000-npt.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/aimd-from-PBE-3000-npt.tar.gz) | |
| | | aimd-from-PBE-3000-nvt | 7,839,846 | [aimd-from-PBE-3000-nvt.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/aimd-from-PBE-3000-nvt.tar.gz) | |
| | | rattled-relax | 9,433,303 | [rattled-relax.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/rattled-relax.tar.gz) | |
| | | Total | 100,824,585 | - | |
| | |
| | ##### <ins> Validation </ins> |
| | Models were evaluated on a ~1M subset for training efficiency. We provide that set below. |
| |
|
| | **_NOTE:_** The original validation sets contained a duplicated structures. Corrected validation sets were uploaded on 20/12/24. Please see this [issue](https://github.com/FAIR-Chem/fairchem/issues/942) |
| | for more details, an re-download the correct version of the validation sets if needed. |
| |
|
| | | Sub-dataset | Size | Download | |
| | | :-----: | :--: | :------: | |
| | | rattled-1000 | 117,004 | [rattled-1000.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/rattled-1000.tar.gz) | |
| | | rattled-1000-subsampled | 39,785 | [rattled-1000-subsampled.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/rattled-1000-subsampled.tar.gz) | |
| | | rattled-500 | 71,522 | [rattled-500.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/rattled-500.tar.gz) | |
| | | rattled-500-subsampled | 41,021 | [rattled-500-subsampled.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/rattled-500-subsampled.tar.gz) | |
| | | rattled-300 | 65,235 | [rattled-300.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/rattled-300.tar.gz) | |
| | | rattled-300-subsampled | 35,579 | [rattled-300-subsampled.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/rattled-300-subsampled.tar.gz) | |
| | | aimd-from-PBE-1000-npt | 212,737 | [aimd-from-PBE-1000-npt.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/aimd-from-PBE-1000-npt.tar.gz) | |
| | | aimd-from-PBE-1000-nvt | 205,165 | [aimd-from-PBE-1000-nvt.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/aimd-from-PBE-1000-nvt.tar.gz) | |
| | | aimd-from-PBE-3000-npt | 62,130 | [aimd-from-PBE-3000-npt.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/aimd-from-PBE-3000-npt.tar.gz) | |
| | | aimd-from-PBE-3000-nvt | 79,977 | [aimd-from-PBE-3000-nvt.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/aimd-from-PBE-3000-nvt.tar.gz) | |
| | | rattled-relax | 95,206 | [rattled-relax.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241220/omat/val/rattled-relax.tar.gz) | |
| | | Total | 1,025,361 | - | |
| |
|
| | ### sAlex Dataset |
| | We also provide the sAlex dataset used for fine-tuning of our OMat models. sAlex is a subsampled, Matbench-Discovery compliant, version of the original [Alexandria](https://alexandria.icams.rub.de/). |
| | sAlex was created by removing structures matched in WBM and only sampling structure along a trajectory with an energy difference greater than 10 meV/atom. For full details, |
| | please see the manuscript. |
| | | Dataset | Split | Size | Download | |
| | | :-----: | :---: | :--: | :------: | |
| | | sAlex | train | 10,447,765 | [train.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/sAlex/train.tar.gz) | |
| | | sAlex | val | 553,218 | [val.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/sAlex/val.tar.gz) | |
| |
|
| | ## How to read the data |
| | The OMat24 and sAlex datasets can be accessed with the [fairchem](https://github.com/FAIR-Chem/fairchem) library. This package can be installed with: |
| | ``` |
| | pip install fairchem-core |
| | ``` |
| |
|
| | Dataset files are written as `AseLMDBDatabase` objects which are an implementation of an [ASE Database](https://wiki.fysik.dtu.dk/ase/ase/db/db.html), |
| | in LMDB format. A single **.aselmdb* file can be read and queried like any other ASE DB (not recommended as there are many files!). |
| | |
| | You can also read many DB files at once and access atoms objects using the `AseDBDataset` class. |
| | |
| | For example to read the **rattled-relax** subdataset, |
| | ```python |
| | from fairchem.core.datasets import AseDBDataset |
| | |
| | dataset_path = "/path/to/omat24/train/rattled-relax" |
| | config_kwargs = {} # see tutorial on additional configuration |
| | |
| | dataset = AseDBDataset(config=dict(src=dataset_path, **config_kwargs)) |
| | |
| | # atoms objects can be retrieved by index |
| | atoms = dataset.get_atoms(0) |
| | ``` |
| |
|
| | To read more than one subdataset you can simply pass a list of subdataset paths, |
| | ```python |
| | from fairchem.core.datasets import AseDBDataset |
| | |
| | config_kwargs = {} # see tutorial on additional configuration |
| | dataset_paths = [ |
| | "/path/to/omat24/train/rattled-relax", |
| | "/path/to/omat24/train/rattled-1000-subsampled", |
| | "/path/to/omat24/train/rattled-1000" |
| | ] |
| | dataset = AseDBDataset(config=dict(src=dataset_paths, **config_kwargs)) |
| | ``` |
| | To read all of the OMat24 training or validations splits simply pass the paths to all subdatasets. |
| |
|
| | ## Support |
| | If you run into any issues regarding feel free to post your questions or comments on any of the following platforms: |
| |
|
| | - [HF Discussions](https://huggingface.co/datasets/fairchem/OMAT24/discussions) |
| | - [Github Issues](https://github.com/FAIR-Chem/fairchem/issues) |
| | - [Discussion Board](https://discuss.opencatalystproject.org/) |
| |
|
| |
|
| |
|
| | ## Citation |
| |
|
| | The OMat24 dataset is licensed under a [Creative Commons Attribution 4.0 License](https://creativecommons.org/licenses/by/4.0/legalcode). If you use this work, please cite: |
| | ``` |
| | @misc{barroso_omat24, |
| | title={Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models}, |
| | author={Luis Barroso-Luque and Muhammed Shuaibi and Xiang Fu and Brandon M. Wood and Misko Dzamba and Meng Gao and Ammar Rizvi and C. Lawrence Zitnick and Zachary W. Ulissi}, |
| | year={2024}, |
| | eprint={2410.12771}, |
| | archivePrefix={arXiv}, |
| | primaryClass={cond-mat.mtrl-sci}, |
| | url={https://arxiv.org/abs/2410.12771}, |
| | } |
| | ``` |
| |
|
| | \### We hope to move our datasets and models to the Hugging Face Hub in the near future to make it more accessible by the community. \### |
