Scripts and Models for "Predicting electronic structures at any length scale with machine learning"

<pre><strong>Scripts and Models for "Predicting the Electronic Structure of Matter on Ultra-Large Scales"</strong> This data set contains scripts and models to reproduce the results of our manuscript "Physics-informed Machine Learning Models for Scalable Density Functional Theory Calculations". The scripts are supposed to be used in conjunction with the ab-initio data sets also published alongside our research article. <em>Requirements</em> <em> </em>python&gt;=3.7.x mala&gt;=1.1.0 ase numpy <em>Contents</em> | 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 | </pre>