| --- |
| license: cc-by-nc-sa-4.0 |
| language: |
| - en |
| tags: |
| - MLIP |
| - 2DMxenes |
| pretty_name: Catalys_mxenes |
| size_categories: |
| - 10K<n<100K |
| --- |
| |
|
|
|
|
| ## 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: |
|
|
| - `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 |
|
|
| We provide a conda/mamba environment file that should work for all four models. |
|
|
| 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`. |
