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        "author": "Marcel Nunez",
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        "description": "ORR Optimization\n=================\n\nCatalyst structure optimization for the oxygen reduction reaction on Pt and Au.\n\nDependencies\n-------------\n* `Atomic simualtion environment (3.17.0) <https://wiki.fysik.dtu.dk/ase/>`_ : Data structures for molecular structures and file IO.\n* See requirements.txt for suitable virtual environment dependencies\n* Minimum of 8GB of memory recommended\n\nPublications\n-------------\n* `M. N\u00fa\u00f1ez, J. Lansford and D.G Vlachos, \u201cOptimization of the facet structure of transition-metal catalysts applied to the oxygen reduction reaction\u201d Nature Chemistry (2019) <https://www.nature.com/articles/s41557-019-0247-4>`_\n\nDevelopers\n-----------\n* Marcel Nunez (mpnunez28@gmail.com)\n* Joshua Lansford (lansford.jl@gmail.com )\n\nDirectory Structure\n--------------------\n* orr_optimizer: Core classes for simulating the ORR chemistry and catalyst structure\n* volcano: generate_volcanoes.py produces all_volcanos.npy, which is read by the files in the structures folder.\n* optimization_scripts: Optimize_main.py performs a sample optimization. Extract_data.py shows data from the publication.\n* figures: produces some figures from publication\n\nUsage\n-------\n* Add repository to PYTHONPATH environment variable\n* ```import orr_optimizer``` or run scripts in the scripts folder\n\n\n",
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