| --- |
| language: |
| - en |
| license: cc-by-nc-sa-4.0 |
| size_categories: |
| - 10K<n<100K |
| pretty_name: Catalys_mxenes |
| task_categories: |
| - graph-ml |
| tags: |
| - MLIP |
| - 2DMxenes |
| --- |
| |
| This repository contains the dataset and models presented in the paper [Benchmark Dataset for Catalysis on 2D MXenes](https://huggingface.co/papers/2606.00794). |
|
|
| The dataset encompasses a comprehensive collection of density functional theory (DFT) calculations for Ti$_2$CT$_y$ MXene configurations and molecular systems. It includes 50,000 calculations for training, 10,000 for testing, and an additional 1,000 larger systems to evaluate how well models generalise. These quantities (atomic forces and formation energies) are used to train and validate machine learning interatomic potential (MLIP) models. |
|
|
| ## Repository Structure |
|
|
| Datasets are stored in the `datasets/` directory and are provided in both `.h5` and `.xyz` formats. The directory also includes the 1000 larger systems dataset. For `.h5` datasets (used with EquiformerV2), the training and validation split is handled automatically during loading. The remaining models use the `.xyz` format. |
|
|
| All model implementations, training code, evaluation code, and checkpoints are located in the `models/` directory. Each model subdirectory contains: |
|
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| - `runs/` — stores trained model checkpoints. |
| - `scripts/` — contains training and evaluation shell scripts. |
|
|
| All scripts are intended to be launched from the repository root directory. For example, run a model evaluation using: |
|
|
| ```bash |
| ./models/<model_name>/scripts/eval_<model_name>.sh |
| ``` |
| Additional seetings, like other models, can be changed inside these shell scripts |
|
|
| ## Installation |
|
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| We provide a conda/mamba environment file that should work for all four models. |
|
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| Create the environment with: |
|
|
| ```bash |
| mamba env create -f catalyst_env.yml |
| ``` |
|
|
| Activate the environment using: |
| ```bash |
| mamba activate catalyst |
| ``` |
| If some packages fail to install due to dependency conflicts, install the missing packages manually using `pip` or `mamba`. |
