MLIP Arena

DOI
> [!CAUTION] > MLIP Arena is currently in pre-alpha. The results are not stable. Please intepret them with care. > [!NOTE] > If you're interested in joining the effort, please reach out to Yuan at [cyrusyc@berkeley.edu](mailto:cyrusyc@berkeley.edu). See [project page](https://github.com/orgs/atomind-ai/projects/1) for some outstanding tasks. MLIP Arena is an open-source platform for benchmarking machine learning interatomic potentials (MLIPs). The platform provides a unified interface for users to evaluate the performance of their models on a variety of tasks, including single-point density functional theory calculations and molecular dynamics simulations. The platform is designed to be extensible, allowing users to contribute new models, benchmarks, and training data to the platform. ## Contribute MLIP Arena is now in pre-alpha. If you're interested in joining the effort, please reach out to Yuan at [cyrusyc@berkeley.edu](mailto:cyrusyc@berkeley.edu). See [project page](https://github.com/orgs/atomind-ai/projects/1) for some outstanding tasks. ### Add new MLIP models If you have pretrained MLIP models that you would like to contribute to the MLIP Arena and show benchmark in real-time, there are two ways: #### Hugging Face Model (recommended, difficult) 0. Inherit Hugging Face [ModelHubMixin](https://huggingface.co/docs/huggingface_hub/en/package_reference/mixins) class to your awesome model class definition. We recommend [PytorchModelHubMixin](https://huggingface.co/docs/huggingface_hub/en/package_reference/mixins#huggingface_hub.PyTorchModelHubMixin). 1. Create a new [Hugging Face Model](https://huggingface.co/new) repository and upload the model file using [push_to_hub function](https://huggingface.co/docs/huggingface_hub/en/package_reference/mixins#huggingface_hub.ModelHubMixin.push_to_hub). 2. Follow the template to code the I/O interface for your model [here](../mlip_arena/models/README.md). 3. Update model [registry](../mlip_arena/models/registry.yaml) with metadata > [!NOTE] > CPU benchmarking will be performed automatically. Due to the limited amount GPU compute, if you would like to be considered for GPU benchmarking, please create a pull request to demonstrate the offline performance of your model (published paper or preprint). We will review and select the models to be benchmarked on GPU. #### External ASE Calculator (easy) 1. Implement new ASE Calculator class in [mlip_arena/models/external.py](../mlip_arena/models/externals.py). 2. Name your class with awesome model name and add the same name to [registry](../mlip_arena/models/registry.yaml) with metadata. > [!CAUTION] > Remove unneccessary outputs under `results` class attributes to avoid error for MD simulations. Please refer to other class definition for example. ### Add new benchmark tasks 1. Follow the task template to implement the task class and upload the script along with metadata to the MLIP Arena [here](../mlip_arena/tasks/README.md). 2. Code a benchmark script to evaluate the performance of your model on the task. The script should be able to load the model and the dataset, and output the evaluation metrics. ### Add new datasets 1. Create a new [Hugging Face Dataset](https://huggingface.co/new-dataset) repository and upload the reference data (e.g. DFT, AIMD, experimental measurements such as RDF). #### Single-point density functional theory calculations - [ ] MPTrj - [ ] [Alexandria](https://huggingface.co/datasets/atomind/alexandria) - [ ] QM9 #### Molecular dynamics calculations - [ ] [MD17](http://www.sgdml.org/#datasets) - [ ] [MD22](http://www.sgdml.org/#datasets) ### [Hugging Face Auto-Train](https://huggingface.co/docs/hub/webhooks-guide-auto-retrain) Planned but not yet impelemented.