April 20, 2023 Dataset Open Access

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

DCAT Export

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    <dct:title>Scripts and models for "Machine learning the electronic structure of matter across temperatures"</dct:title>
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    <dct:description>&lt;pre&gt;&lt;em&gt;# &lt;/em&gt;Data and Scripts for &amp;quot;Machine learning the electronic structure of matter across temperatures&amp;quot; This dataset contains data and calculation scripts for the publication &amp;quot;Machine learning the electronic structure of matter across temperatures&amp;quot;. Its goal is to enable interested parties to reproduce the experiments we have carried out. &lt;em&gt;## &lt;/em&gt;Prerequesites The following software versions are needed for the python scripts: &lt;em&gt;- &lt;/em&gt;`python`: 3.8.x &lt;em&gt;- &lt;/em&gt;`mala`: 1.2.0 &lt;em&gt;- &lt;/em&gt;`numpy`: 1.23.0 (lower version may work) Further, make sure you have downloaded additional data such as local pseudopotentials and training data. &lt;em&gt;## &lt;/em&gt;Contents &lt;em&gt;- &lt;/em&gt;`data_analysis/`: Contains scripts contain useful functions to reproduce the analysis carried out on the provided data. &lt;em&gt;- &lt;/em&gt;`model_training/`: Contains scripts that allow the training and testing of the models discussed in the accompanying publication. &lt;em&gt;- &lt;/em&gt;`trained_models`: Contains the models discussed in the accompanying publication. Per data set, five models with different random initializations were trained. &lt;/pre&gt;</dct:description>
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