CatalystAnonymous/catalyst_mxenes

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:

./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:

mamba env create -f catalyst_env.yml

Activate the environment using:

mamba activate catalyst

If some packages fail to install due to dependency conflicts, install the missing packages manually using pip or mamba.