February 1, 2024 Dataset Open Access

Martinetto, Vincent; Shah, Karan; Cangi, Attila; Pribram-Jones, Aurora

DCAT Export

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    <dct:title>Inverting the Kohn-Sham equations with physics-informed machine learning</dct:title>
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    <dcat:keyword>density functional theory</dcat:keyword>
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    <dct:description>&lt;p&gt;This data repository contains the datasets used in the paper &amp;quot;Inverting the Kohn-Sham equations with physics-informed machine learning&amp;quot;.&amp;nbsp;&lt;/p&gt; &lt;p&gt;It contains the data generation scripts, datasets for the systems used in the paper (Single Well - 1D atom, Double Well - 1D diatomic molecule) and output potentials&amp;nbsp;generated by the physics-informed machine learning models (physics-informed neural networks and Fourier neural operators).&lt;/p&gt;</dct:description>
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