matpes 0.0.3

Aims

MatPES is an initiative by the Materials Virtual Lab and the Materials Project to address critical deficiencies in potential energy surface (PES) datasets for materials.

1. Accuracy. MatPES is computed using static DFT calculations with stringent converegence criteria. Please refer to the MatPESStaticSet in [pymatgen] for details.
2. Comprehensiveness. MatPES structures are sampled using a 2-stage version of DImensionality-Reduced Encoded Clusters with sTratified (DIRECT) sampling from a greatly expanded configuration of MD structures.
3. Quality. MatPES includes computed data from the PBE functional, as well as the high fidelity r2SCAN meta-GGA functional with improved description across diverse bonding and chemistries.

The initial v2025.1 release comprises ~400,000 structures from 300K MD simulations. This dataset is much smaller than other PES datasets in the literature and yet achieves comparable or, in some cases, improved performance and reliability.

Software

The matpes python package, which provides tools for working with the MatPES datasets, can be installed via pip:

pip install matpes

Some command line usage examples:

# Download the PBE dataset to the current directory
matpes download pbe

# You should see a MatPES-PBE-20240214.json.gz file in your directory.

# Extract all entries in the Fe-O chemical system
matpes data -i MatPES-PBE-20240214.json.gz --chemsys Fe-O -o Fe-O.json.gz

The matpes.db module provides functionality to create your own MongoDB database with the MatPES downloaded data, which is extremely useful if you are going to be working with the data (e.g., querying, adding entries, etc.) a lot.

Models

We have released a set of MatPES-trained universal machine learning interatomic potentials (UMLIPs) in the M3GNet, CHGNet, TensorNet architectures in the MatGL package. For example, you can load the TensorNet UMLIP trained on MatPES PBE 2025.1 as follows:

import matgl

matgl.load_model("TensorNet-MatPES-PBE-v2025.1-PES")

Tutorials

We have provided Jupyter notebooks demonstrating how to load the MatPES dataset, train a model and perform fine-tuning.

Citing

If you use the MatPES dataset, please cite the following work:

Kaplan, A. D.; Liu, R.; Qi, J.; Ko, T. W.; Deng, B.; Riebesell, J.; Ceder, G.; Persson, K. A.; Ong, S. P. A
Foundational Potential Energy Surface Dataset for Materials. arXiv 2025. DOI: 10.48550/arXiv.2503.04070.

In addition, if you use any of the pre-trained UMLIPs or architectures, please cite the references provided on the architecture used as well as MatGL.