September 30, 2022 Dataset Open Access

Fiedler, Lenz; Schmerler, Steve; Modine, Normand; Vogel, Dayton J.; Popoola, Gabriel A.; Thompson, Aidan; Rajamanickam, Sivasankaran; Cangi, Attila

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    <subfield code="a">&lt;pre&gt;&lt;strong&gt;Scripts and Models for &amp;quot;Predicting the Electronic Structure of Matter on Ultra-Large Scales&amp;quot;&lt;/strong&gt;

This data set contains scripts and models to reproduce the results of our manuscript &amp;quot;Physics-informed Machine Learning 
Models for Scalable Density Functional Theory Calculations&amp;quot;. The scripts are supposed to be used in conjunction
with the ab-initio data sets also published alongside our research article. 

&lt;em&gt;Requirements&lt;/em&gt;
&lt;em&gt;
&lt;/em&gt;python&amp;gt;=3.7.x
mala&amp;gt;=1.1.0
ase
numpy

&lt;em&gt;Contents&lt;/em&gt;

| Folder name      | Description                                      |
|------------------|--------------------------------------------------|
| data_analysis/   | Run script for RDF calculations        |
| model_inference/ | Run script to run inference based on MALA models |
| model_training/  | Run script to train MALA models                  |
| trained_models/  | Trained models for beryllium and aluminium       |
&lt;/pre&gt;</subfield>
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