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1. llamp llamp Public

   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, and @openai

   Jupyter Notebook 44 4

2. 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 1.4k 840

3. ProDAR ProDAR Public

   PyTorch implementation of Protein Dynamically Activated Residues (ProDAR) for dyamics-informed protein function prediction/annotation

   Python 3 3

4. ACEsuit/mace ACEsuit/mace Public

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

   Python 415 157

5. culsm culsm Public

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

   C++ 4 1

6. materialsproject/atomate2 materialsproject/atomate2 Public

   atomate2 is a library of computational materials science workflows

   Python 136 76