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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`. |