GUI for running simulations (single-point energy, geometry optimization, elastic properties, phonons, genetic algorithm for point defects) with machine learning MACE interatomic potential
gui genetic-algorithm molecular-dynamics ml phonons batch-script mace elastic-properties geometry-optimization streamlit point-defects energy-calculations bulk-modulus machine-learning-potential interatomic-potential mlip elastic-constants
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Updated
Aug 2, 2025 - Python