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1. atomind-ai/mlip-arena atomind-ai/mlip-arena Public

   🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO

   Jupyter Notebook 94 8

2. llamp llamp Public

   [EMNLP '25] A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai,…

   Jupyter Notebook 91 14

3. ACEsuit/mace ACEsuit/mace Public

   MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

   Python 1.1k 406

4. janosh/matbench-discovery janosh/matbench-discovery Public

   An evaluation framework for machine learning models simulating high-throughput materials discovery.

   Python 215 54

5. materialsproject/pymatgen materialsproject/pymatgen Public

   Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

   Python 1.8k 943

6. culsm culsm Public

   CUDA C++ code implementing GPU-accelerated Lattice Spring Model (CuLSM) simulations.

   C++ 4 1