GUI for running simulations (single-point energy, geometry optimization, elastic properties, phonons, genetic algorithm for point defects) with machine learning MACE, CHGNet, SevenNet, Nequix, or Orb models interatomic potential
genetic-algorithm molecular-dynamics ml phonons mace elastic-properties geometry-optimization streamlit point-defects bulk-modulus machine-learning-potential interatomic-potential mlip elastic-constants chgnet sevennet nequix mattersim
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Updated
Sep 18, 2025 - Python