MLIP Arena

Caution

MLIP Arena is currently in pre-alpha. The results are not stable. Please intepret them with care.

Note

Contributions of new tasks are very welcome! If you're interested in joining the effort, please reach out to Yuan at [email protected]. See project page for some outstanding tasks, or propose new one in Discussion.

MLIP Arena is a unified platform for evaluating foundation machine learning interatomic potentials (MLIPs) beyond conventional error metrics. It focuses on revealing the physics and chemistry learned by these models and assessing their utilitarian performance agnostic to underlying model architecture. The platform's benchmarks are specifically designed to evaluate the readiness and reliability of open-source, open-weight models in accurately reproducing both qualitative and quantitative behaviors of atomic systems.

MLIP Arena leverages modern pythonic workflow orchestrator Prefect to enable advanced task/flow chaining and caching.

Installation

From PyPI (without model running capability)

pip install mlip-arena

From source

Linux

git clone https://github.com/atomind-ai/mlip-arena.git
cd mlip-arena
pip install torch==2.2.0
bash scripts/install-pyg.sh
bash scripts/install-dgl.sh
pip install -e .[test]
pip install -e .[mace]
# DeePMD
DP_ENABLE_TENSORFLOW=0 pip install -e .[deepmd]

Mac

# (Optional) Install uv
curl -LsSf https://astral.sh/uv/install.sh | sh
source $HOME/.local/bin/env
# One script uv pip installation
bash scripts/install-macosx.sh

Quickstart

Molecular dynamics (MD)

Arena provides a unified interface to run all the compiled MLIPs. This can be achieved simply by looping through MLIPEnum:

from mlip_arena.models import MLIPEnum
from mlip_arena.tasks.md import run as MD 
# from mlip_arena.tasks import MD # for convenient import
from mlip_arena.tasks.utils import get_calculator

from ase import units
from ase.build import bulk

atoms = bulk("Cu", "fcc", a=3.6)

results = []

for model in MLIPEnum:
    result = MD(
        atoms=atoms,
        calculator=get_calculator(
            model,
            calculator_kwargs=dict(), # passing into calculator
            dispersion=True,
            dispersion_kwargs=dict(damping='bj', xc='pbe', cutoff=40.0 * units.Bohr), # passing into TorchDFTD3Calculator
        ),
        ensemble="nve",
        dynamics="velocityverlet",
        total_time=1e3, # 1 ps = 1e3 fs
        time_step=2, # fs
    )
    results.append(result)

Contribute

MLIP Arena is now in pre-alpha. If you're interested in joining the effort, please reach out to Yuan at [email protected].

Development

git lfs fetch --all
git lfs pull
streamlit run serve/app.py

Add new benchmark tasks (WIP)

Note

Please reuse or extend the general tasks defined as Prefect / Atomate2 / Quacc workflow. The following are some tasks implemented:

• Prefect structure optimization (OPT)
• Prefect molecular dynamics (MD)
• Prefect equation of states (EOS)

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:

External ASE Calculator (easy)

1. Implement new ASE Calculator class in mlip_arena/models/externals.
2. Name your class with awesome model name and add the same name to registry with metadata.

Caution

Remove unneccessary outputs under results class attributes to avoid error for MD simulations. Please refer to other class definition for example.

Hugging Face Model (recommended, difficult)

0. Inherit Hugging Face ModelHubMixin class to your awesome model class definition. We recommend PytorchModelHubMixin.
1. Create a new Hugging Face Model repository and upload the model file using push_to_hub function.
2. Follow the template to code the I/O interface for your model here.
3. Update model registry with metadata