April 20, 2023 Dataset Open Access

Fiedler, Lenz; Modine, Normand A.; Miller, Kyle D.; Cangi, Attila

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    "description": "<pre><em># </em>Data and Scripts for &quot;Machine learning the electronic structure of matter across temperatures&quot;\n\nThis dataset contains data and calculation scripts for the publication &quot;Machine learning the electronic structure of matter across temperatures&quot;.\nIts goal is to enable interested parties to reproduce the experiments we have carried out.\n\n<em>## </em>Prerequesites\n\nThe following software versions are needed for the python scripts:\n\n<em>- </em>`python`: 3.8.x\n<em>- </em>`mala`: 1.2.0 \n<em>- </em>`numpy`: 1.23.0 (lower version may work)\n\nFurther, make sure you have downloaded additional data such as local pseudopotentials and training data.\n\n<em>## </em>Contents\n\n<em>- </em>`data_analysis/`: Contains scripts contain useful functions to reproduce the analysis carried out on the provided \n                    data.\n<em>- </em>`model_training/`: Contains scripts that allow the training and testing of the models discussed in the accompanying\n                     publication.\n<em>- </em>`trained_models`: Contains the models discussed in the accompanying publication. Per data set, five models with \n                    different random initializations were trained. \n</pre>", 
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        "name": "Fiedler, Lenz", 
        "affiliation": "HZDR / CASUS", 
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        "name": "Modine, Normand A.", 
        "affiliation": "Sandia National Laboratories"
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        "affiliation": "Sandia National Laboratories"
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